Experiment: 1W04

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		1997-06-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6		SRS	PX9.6

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	1.28	16.1	92.6	0.078	10.8	3.6		79915

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	1.28	1.35	85.3		0.325	3.2	3.2

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	1.28	57.74	76679	3172	92.2	0.163	0.162	0.175	RANDOM	7.23

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]
-0.24			0.39		-0.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.647
r_scangle_it	3.329
r_scbond_it	2.384
r_angle_refined_deg	2.002
r_mcangle_it	1.457
r_angle_other_deg	1.026
r_mcbond_it	0.923
r_nbd_refined	0.337
r_symmetry_vdw_other	0.293
r_metal_ion_refined	0.266

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.647
r_scangle_it	3.329
r_scbond_it	2.384
r_angle_refined_deg	2.002
r_mcangle_it	1.457
r_angle_other_deg	1.026
r_mcbond_it	0.923
r_nbd_refined	0.337
r_symmetry_vdw_other	0.293
r_metal_ion_refined	0.266
r_nbd_other	0.247
r_xyhbond_nbd_refined	0.156
r_chiral_restr	0.155
r_symmetry_vdw_refined	0.133
r_symmetry_hbond_refined	0.106
r_nbtor_other	0.088
r_bond_refined_d	0.023
r_gen_planes_other	0.017
r_gen_planes_refined	0.016
r_bond_other_d	0.003
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_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