9H7I | pdb_00009h7i

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1DVQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294.15	100 mM HEPES, 200 mM CaCl2, 28% v/v PEG400, pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.83

Symmetry
Space Group	P 21 21 2

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		2012-10-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.92	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	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	1.21	35.55	98.9	0.05	0.019	19.2	8.4		70465

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.21	1.25			0.61	0.291

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	1.21	35.55	66868	3553	98.76	0.15513	0.15366	0.1568	0.18339	0.185	RANDOM	16.173

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]
-0.1			0.15		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.342
r_sphericity_free	15.494
r_dihedral_angle_3_deg	12.086
r_sphericity_bonded	10.814
r_rigid_bond_restr	8.423
r_dihedral_angle_4_deg	8.18
r_dihedral_angle_1_deg	6.406
r_long_range_B_refined	4.663
r_long_range_B_other	4.662
r_scangle_other	4.625

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.342
r_sphericity_free	15.494
r_dihedral_angle_3_deg	12.086
r_sphericity_bonded	10.814
r_rigid_bond_restr	8.423
r_dihedral_angle_4_deg	8.18
r_dihedral_angle_1_deg	6.406
r_long_range_B_refined	4.663
r_long_range_B_other	4.662
r_scangle_other	4.625
r_scbond_it	4.042
r_scbond_other	4.041
r_mcangle_other	3.675
r_mcangle_it	3.624
r_mcbond_it	2.904
r_mcbond_other	2.902
r_angle_refined_deg	2.175
r_angle_other_deg	0.957
r_chiral_restr	0.137
r_bond_refined_d	0.023
r_gen_planes_refined	0.012
r_bond_other_d	0.002
r_gen_planes_other	0.001
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