Experiment: 1W06

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1BK0	PDB ENTRY 1BK0

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5), pH 8.50

Crystal Properties
Matthews coefficient	Solvent content
2.26	45

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	IMAGE PLATE	MARRESEARCH	MIRRORS	1997-01-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14		ESRF	BM14

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	1.65	22	92.3	0.115		2.8		38692

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	1.65	1.69	85		0.409		2.9

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 1BK0	1.65	58.72	37099	1593	91.7	0.171	0.17	0.204	RANDOM	10.42

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]
0.09			0.7		-0.79

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	4.147
r_scbond_it	2.687
r_angle_other_deg	1.741
r_mcangle_it	1.649
r_mcbond_it	0.999
r_dihedral_angle_3_deg	0.869
r_xyhbond_nbd_other	0.367
r_symmetry_vdw_refined	0.284
r_nbd_refined	0.229
r_symmetry_vdw_other	0.219

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	4.147
r_scbond_it	2.687
r_angle_other_deg	1.741
r_mcangle_it	1.649
r_mcbond_it	0.999
r_dihedral_angle_3_deg	0.869
r_xyhbond_nbd_other	0.367
r_symmetry_vdw_refined	0.284
r_nbd_refined	0.229
r_symmetry_vdw_other	0.219
r_xyhbond_nbd_refined	0.217
r_symmetry_hbond_refined	0.199
r_nbd_other	0.195
r_chiral_restr	0.116
r_nbtor_other	0.078
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
r_gen_planes_other	0.003
r_bond_other_d	0.001
r_angle_refined_deg
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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