Experiment: 2VBB

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1BK0	PDB ENTRY 1BK0

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS

Crystal Properties
Matthews coefficient	Solvent content
1.87	33.61

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	CCD	ADSC CCD	MIRRORS	2005-06-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX14.2		SRS	PX14.2

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	1.4	27.22	99.3	0.07	17	6.6		66244			12.57

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	1.4	1.48	95.1		0.5	2.9	4.5

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 1BK0	1.4	58.03	63539	2637	99.2	0.152	0.151	0.172	RANDOM	7

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]
-0.11			0.47		-0.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.885
r_dihedral_angle_4_deg	14.199
r_dihedral_angle_3_deg	11.047
r_dihedral_angle_1_deg	6.603
r_scangle_it	4.255
r_scbond_it	3.042
r_angle_refined_deg	2.557
r_mcangle_it	1.581
r_mcbond_it	1.359
r_angle_other_deg	1.128

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.885
r_dihedral_angle_4_deg	14.199
r_dihedral_angle_3_deg	11.047
r_dihedral_angle_1_deg	6.603
r_scangle_it	4.255
r_scbond_it	3.042
r_angle_refined_deg	2.557
r_mcangle_it	1.581
r_mcbond_it	1.359
r_angle_other_deg	1.128
r_symmetry_vdw_other	0.309
r_symmetry_vdw_refined	0.262
r_nbd_refined	0.254
r_xyhbond_nbd_refined	0.222
r_nbd_other	0.202
r_nbtor_refined	0.198
r_symmetry_hbond_refined	0.178
r_chiral_restr	0.155
r_nbtor_other	0.096
r_bond_refined_d	0.032
r_gen_planes_refined	0.013
r_bond_other_d	0.005
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded