Experiment: 1W05

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 31 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	MIRRORS	1997-03-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200BH

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	2.46	30	97	0.119		3		104834

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	2.46	2.54	100		0.581		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 1BK0	2.46	87.71	23745	1012	96.5	0.162	0.16	0.214	RANDOM	24.1

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]
-1.04	-0.52		-1.04		1.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.742
r_scangle_it	4.786
r_scbond_it	3.187
r_angle_refined_deg	2.194
r_mcangle_it	1.749
r_angle_other_deg	1.121
r_mcbond_it	1.026
r_symmetry_vdw_other	0.333
r_symmetry_hbond_refined	0.269
r_symmetry_vdw_refined	0.268

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.742
r_scangle_it	4.786
r_scbond_it	3.187
r_angle_refined_deg	2.194
r_mcangle_it	1.749
r_angle_other_deg	1.121
r_mcbond_it	1.026
r_symmetry_vdw_other	0.333
r_symmetry_hbond_refined	0.269
r_symmetry_vdw_refined	0.268
r_nbd_other	0.256
r_nbd_refined	0.221
r_xyhbond_nbd_refined	0.195
r_chiral_restr	0.156
r_nbtor_other	0.097
r_bond_refined_d	0.03
r_gen_planes_other	0.021
r_gen_planes_refined	0.015
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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