Experiment: 4BVS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3ZGR	PDB ENTRY 3ZGR

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.4		THE PROTEIN WAS DIALYSED AGAINST HEPES BUFFER WITH MELAMINE AND THE FINAL CONCENTRATION OF PROTEIN WAS 2 MG/ML. THIS COMPLEX WAS SET UP IN A 3:2 RATIO WITH 147 MM NACL, 32% V/V PEG 400 AND 100 MM HEPES PH 7.4.

Crystal Properties
Matthews coefficient	Solvent content
2.79	55.9

Symmetry
Space Group	H 3 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315	MIRRORS	2012-10-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2		Australian Synchrotron	MX2

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	2.6	42.2	99.9	0.14	12.8	11.1		22546		1

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	2.6	2.74	99.9		0.78	3.3	11.3

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 3ZGR	2.6	42.29	21401	1145	99.74	0.1786	0.17663	0.21572	RANDOM	52.37

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]
0.35	0.35		0.35		-1.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.33
r_dihedral_angle_4_deg	18.322
r_dihedral_angle_3_deg	14.7
r_dihedral_angle_1_deg	5.607
r_mcangle_it	5.541
r_scbond_it	4.157
r_mcbond_it	3.659
r_mcbond_other	3.658
r_angle_refined_deg	1.189
r_angle_other_deg	0.872

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.33
r_dihedral_angle_4_deg	18.322
r_dihedral_angle_3_deg	14.7
r_dihedral_angle_1_deg	5.607
r_mcangle_it	5.541
r_scbond_it	4.157
r_mcbond_it	3.659
r_mcbond_other	3.658
r_angle_refined_deg	1.189
r_angle_other_deg	0.872
r_chiral_restr	0.06
r_bond_refined_d	0.007
r_gen_planes_refined	0.005
r_bond_other_d	0.004
r_gen_planes_other	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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded