6BV5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4G23	PDB ENTRY 4G23

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	18% PEG3350, 0.1 M sodium citrate tribasic, pH 5.5

Crystal Properties
Matthews coefficient	Solvent content
2.87	57.15

Symmetry
Space Group	P 21 21 21

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 PILATUS3 6M	K-B pair of biomorph mirrors for vertical and horizontal focusing	2017-03-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	1.033200	APS	23-ID-D

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.79	87.08	99.1	0.036	15.9	3.7		61385

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.79	1.83	96.3		0.478	1.9	3.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 4G23	1.79	87.08	57980	3033	98.4	0.197	0.196	0.223	RANDOM	48.74

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]
-0.41			1.09		-0.68

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.459
r_dihedral_angle_4_deg	18.231
r_dihedral_angle_3_deg	12.37
r_long_range_B_refined	6.369
r_long_range_B_other	6.315
r_dihedral_angle_1_deg	5.582
r_scangle_other	4.731
r_mcangle_it	3.573
r_mcangle_other	3.572
r_scbond_it	2.922

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.459
r_dihedral_angle_4_deg	18.231
r_dihedral_angle_3_deg	12.37
r_long_range_B_refined	6.369
r_long_range_B_other	6.315
r_dihedral_angle_1_deg	5.582
r_scangle_other	4.731
r_mcangle_it	3.573
r_mcangle_other	3.572
r_scbond_it	2.922
r_scbond_other	2.921
r_mcbond_it	2.469
r_mcbond_other	2.465
r_angle_refined_deg	1.284
r_angle_other_deg	0.893
r_chiral_restr	0.081
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.001
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded