Experiment: 2WBV

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2J2J	PDB ENTRY 2J2J

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				5% PEG 4000, 5% ISOPROPANOL, 0.1 M HEPES PH 7.4

Crystal Properties
Matthews coefficient	Solvent content
2.54	51.18

Symmetry
Space Group	C 1 2 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 QUANTUM		2005-09-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	1.9	46.1	99.4	0.15	10.22	3.7		109731		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	1.9	1.97	98.8		0.4	4.06	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 2J2J	1.9	46.13	104251	5480	99.8	0.159	0.157	0.195	RANDOM	9.16

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]
-0.06		-0.07	0.19		-0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.773
r_dihedral_angle_4_deg	11.829
r_dihedral_angle_3_deg	11.407
r_dihedral_angle_1_deg	6.786
r_scangle_it	2.253
r_scbond_it	1.373
r_angle_refined_deg	1.266
r_mcangle_it	0.963
r_angle_other_deg	0.847
r_mcbond_it	0.602

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.773
r_dihedral_angle_4_deg	11.829
r_dihedral_angle_3_deg	11.407
r_dihedral_angle_1_deg	6.786
r_scangle_it	2.253
r_scbond_it	1.373
r_angle_refined_deg	1.266
r_mcangle_it	0.963
r_angle_other_deg	0.847
r_mcbond_it	0.602
r_symmetry_vdw_other	0.247
r_symmetry_vdw_refined	0.197
r_nbd_other	0.196
r_symmetry_hbond_refined	0.196
r_nbd_refined	0.186
r_nbtor_refined	0.169
r_xyhbond_nbd_refined	0.121
r_mcbond_other	0.112
r_nbtor_other	0.081
r_chiral_restr	0.07
r_bond_refined_d	0.008
r_gen_planes_refined	0.004
r_bond_other_d	0.001
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_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