Experiment: 2W87

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2W46	PDB ENTRY 2W46

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.9		20% PEG 3350, 0.4M THIOCYANATE PH 6.9

Crystal Properties
Matthews coefficient	Solvent content
2	40

Symmetry
Space Group	P 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 CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03		Diamond	I03

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	1.58	24	91.9	0.11	11.7	3.1		30820

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	1.58	1.67	80.8		0.22	3.4	3.1

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 2W46	1.6	24.15	26229	1372	92.9	0.145	0.143	0.193	RANDOM	11.71

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]
-0.12	-1.26	0.3	1.25	-0.44	-0.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.221
r_dihedral_angle_4_deg	21.806
r_dihedral_angle_3_deg	10.538
r_dihedral_angle_1_deg	6.522
r_scangle_it	3.344
r_scbond_it	2.336
r_mcangle_it	1.664
r_angle_refined_deg	1.371
r_mcbond_it	1.087
r_angle_other_deg	0.811

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.221
r_dihedral_angle_4_deg	21.806
r_dihedral_angle_3_deg	10.538
r_dihedral_angle_1_deg	6.522
r_scangle_it	3.344
r_scbond_it	2.336
r_mcangle_it	1.664
r_angle_refined_deg	1.371
r_mcbond_it	1.087
r_angle_other_deg	0.811
r_nbd_refined	0.219
r_symmetry_vdw_refined	0.219
r_nbd_other	0.213
r_symmetry_vdw_other	0.176
r_nbtor_refined	0.172
r_symmetry_hbond_refined	0.16
r_xyhbond_nbd_refined	0.14
r_nbtor_other	0.084
r_chiral_restr	0.078
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
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