8RJM | pdb_00008rjm

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6G1Z

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE		279	1.0 - 2.2 M ammonium sulphate, 2 - 12% PEG 1000, 0.1 M HEPES pH 6.8 - 7.7, 0.025% low-melt agarose

Crystal Properties
Matthews coefficient	Solvent content
3.98	69.07

Symmetry
Space Group	P 63 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	CCD	RAYONIX MX170-HS	Compound refractive lenses	2018-05-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	FREE ELECTRON LASER	SLAC LCLS BEAMLINE MFX	1.30129	SLAC LCLS	MFX

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	2.15	25.75	99.9	0.897	39	309		99757

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.15	2.21			0.079

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	2.15	25.75	97536	1998	99.78	0.20408	0.20382	0.2084	0.21688	0.2216	RANDOM	57.294

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]
-0.5	-0.25		-0.5		1.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.035
r_dihedral_angle_4_deg	16.466
r_dihedral_angle_3_deg	13.208
r_dihedral_angle_1_deg	5.412
r_long_range_B_refined	5.258
r_long_range_B_other	5.257
r_scangle_other	3.279
r_mcangle_it	3.022
r_mcangle_other	3.022
r_scbond_it	1.864

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.035
r_dihedral_angle_4_deg	16.466
r_dihedral_angle_3_deg	13.208
r_dihedral_angle_1_deg	5.412
r_long_range_B_refined	5.258
r_long_range_B_other	5.257
r_scangle_other	3.279
r_mcangle_it	3.022
r_mcangle_other	3.022
r_scbond_it	1.864
r_scbond_other	1.864
r_mcbond_it	1.763
r_mcbond_other	1.763
r_angle_refined_deg	1.225
r_angle_other_deg	1.137
r_chiral_restr	0.04
r_gen_planes_other	0.012
r_gen_planes_refined	0.007
r_bond_other_d	0.005
r_bond_refined_d	0.003
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded