Experiment: 2W6T

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				1.3M NAH2PO4, 0.1M MES, PH 6.5

Crystal Properties
Matthews coefficient	Solvent content
3.85	67.82

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	2.9	107	93.7	0.11	7.6	2.4		54303

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	2.9	3.06	94.2		0.38	2.3	2.4

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	2.9	106	51513	2785	93.4	0.208	0.205	0.263	RANDOM	16.71

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]
2.24		2.85	-0.12		1.66

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.077
r_dihedral_angle_4_deg	21.829
r_dihedral_angle_3_deg	20.765
r_dihedral_angle_1_deg	8.21
r_scangle_it	3.421
r_scbond_it	2.194
r_angle_refined_deg	1.981
r_mcangle_it	1.318
r_mcbond_it	0.8
r_nbtor_refined	0.319

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.077
r_dihedral_angle_4_deg	21.829
r_dihedral_angle_3_deg	20.765
r_dihedral_angle_1_deg	8.21
r_scangle_it	3.421
r_scbond_it	2.194
r_angle_refined_deg	1.981
r_mcangle_it	1.318
r_mcbond_it	0.8
r_nbtor_refined	0.319
r_symmetry_vdw_refined	0.243
r_nbd_refined	0.241
r_xyhbond_nbd_refined	0.171
r_symmetry_hbond_refined	0.164
r_chiral_restr	0.133
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