Experiment: 4BVA

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2I99	PDB ENTRY 2I99

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				200 MM KH2PO4, 15% PEG 3350, 280 MM NASCN

Crystal Properties
Matthews coefficient	Solvent content
2.16	42.48

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	CCD	ADSC CCD		2008-09-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.75	42.7	99.5	0.07	14.28	3.76		63604		2

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	1.75	1.85	98.7		0.4	3.69	3.74

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 2I99	1.75	42.68	60423	3181	99.61	0.14857	0.14624	0.19224	RANDOM	18.677

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]
0.54		0.01	-0.31		-0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.484
r_sphericity_free	21.882
r_dihedral_angle_4_deg	19.416
r_dihedral_angle_3_deg	13.771
r_sphericity_bonded	6.028
r_dihedral_angle_1_deg	5.764
r_rigid_bond_restr	1.673
r_mcangle_it	1.477
r_angle_refined_deg	1.28
r_mcbond_it	1.185

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.484
r_sphericity_free	21.882
r_dihedral_angle_4_deg	19.416
r_dihedral_angle_3_deg	13.771
r_sphericity_bonded	6.028
r_dihedral_angle_1_deg	5.764
r_rigid_bond_restr	1.673
r_mcangle_it	1.477
r_angle_refined_deg	1.28
r_mcbond_it	1.185
r_mcbond_other	1.178
r_angle_other_deg	0.734
r_chiral_restr	0.067
r_bond_refined_d	0.007
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_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other