Experiment: 1WBI

X-RAY DIFFRACTION

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

Crystal Properties
Matthews coefficient	Solvent content
2.88	57.28

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		2004-04-16	M	SINGLE WAVELENGTH

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

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	25	99.6	0.07	14	6		257876		-3

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	1.5	99		0.55	3	5.9

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 1VYO	1.4	81.65	244972	12894	99.5	0.175	0.174	0.201	RANDOM	14.46

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]
-0.48			0.11		0.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.793
r_dihedral_angle_4_deg	22.043
r_dihedral_angle_3_deg	11.874
r_dihedral_angle_1_deg	7.139
r_scangle_it	3.508
r_scbond_it	2.402
r_angle_refined_deg	1.697
r_mcangle_it	1.639
r_mcbond_it	1.36
r_angle_other_deg	0.869

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.793
r_dihedral_angle_4_deg	22.043
r_dihedral_angle_3_deg	11.874
r_dihedral_angle_1_deg	7.139
r_scangle_it	3.508
r_scbond_it	2.402
r_angle_refined_deg	1.697
r_mcangle_it	1.639
r_mcbond_it	1.36
r_angle_other_deg	0.869
r_symmetry_vdw_other	0.254
r_symmetry_hbond_refined	0.222
r_nbd_other	0.202
r_symmetry_vdw_refined	0.197
r_nbd_refined	0.191
r_nbtor_refined	0.182
r_xyhbond_nbd_refined	0.161
r_chiral_restr	0.108
r_nbtor_other	0.086
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
r_bond_other_d	0.002
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