9FPU | pdb_00009fpu

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4HT0

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M sodium bicine (pH 9) and 2M sodium malonate (pH 7)

Crystal Properties
Matthews coefficient	Solvent content
2	38.2

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2018-11-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)	1.033200	PETRA III, EMBL c/o DESY	P13 (MX1)

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.12	69.7	96	0.046	0.057	0.022	0.998	13.7	6.6		87594

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.12	1.18		91.3	0.309	0.372	0.149	0.92		6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.12	40.74	78781	8712	95.61	0.14818	0.14523	0.1558	0.17378	0.1777	RANDOM	19.597

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-1.62		-0.17	0.62		0.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.747
r_sphericity_free	30.248
r_sphericity_bonded	24.86
r_dihedral_angle_4_deg	18.87
r_rigid_bond_restr	15.319
r_dihedral_angle_3_deg	13.769
r_scbond_it	9.785
r_dihedral_angle_1_deg	7.299
r_long_range_B_refined	7.253
r_mcbond_it	5.332

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.747
r_sphericity_free	30.248
r_sphericity_bonded	24.86
r_dihedral_angle_4_deg	18.87
r_rigid_bond_restr	15.319
r_dihedral_angle_3_deg	13.769
r_scbond_it	9.785
r_dihedral_angle_1_deg	7.299
r_long_range_B_refined	7.253
r_mcbond_it	5.332
r_mcangle_it	5.292
r_angle_refined_deg	2.254
r_chiral_restr	0.141
r_bond_refined_d	0.017
r_gen_planes_refined	0.014
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other