Experiment: 2W76

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2O5P	PDB ENTRY 2O5P

Crystal Properties
Matthews coefficient	Solvent content
3.89	68.12

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	IMAGE PLATE	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7B		EMBL/DESY, HAMBURG	BW7B

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	2.8	107	92.5	0.09	7.9	2		59938

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	2.8	2.95	83.5		0.37	2.7	1.9

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 2O5P	2.8	97.13	54992	2923	89.1	0.217	0.215	0.265	RANDOM	31.54

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]
0.3		1.72	0.83		1.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.328
r_dihedral_angle_4_deg	22.95
r_dihedral_angle_3_deg	20.948
r_dihedral_angle_1_deg	7.979
r_scangle_it	3.279
r_scbond_it	2.099
r_angle_refined_deg	1.985
r_mcangle_it	1.404
r_mcbond_it	0.813
r_nbtor_refined	0.323

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.328
r_dihedral_angle_4_deg	22.95
r_dihedral_angle_3_deg	20.948
r_dihedral_angle_1_deg	7.979
r_scangle_it	3.279
r_scbond_it	2.099
r_angle_refined_deg	1.985
r_mcangle_it	1.404
r_mcbond_it	0.813
r_nbtor_refined	0.323
r_symmetry_hbond_refined	0.289
r_symmetry_vdw_refined	0.266
r_nbd_refined	0.247
r_xyhbond_nbd_refined	0.16
r_chiral_restr	0.128
r_bond_refined_d	0.019
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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