Experiment: 2BKU

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.79

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	CCD	MARRESEARCH		2004-12-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX10.1		SRS	PX10.1

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	2.7	20	99.5	0.07	10	3.9		61240			62.13

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	2.7	2.85	99.7		0.38	2	3.9

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 1QGK, 1WA5	2.7	20	58092	3098	99.6	0.226	0.223	0.279	RANDOM	56.3

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]
-3.14			3.61		-0.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.84
r_dihedral_angle_3_deg	16.319
r_dihedral_angle_4_deg	15.659
r_dihedral_angle_1_deg	5.059
r_mcangle_it	3.646
r_scangle_it	3.488
r_mcbond_it	2.83
r_scbond_it	2.26
r_angle_refined_deg	1.093
r_angle_other_deg	0.773

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.84
r_dihedral_angle_3_deg	16.319
r_dihedral_angle_4_deg	15.659
r_dihedral_angle_1_deg	5.059
r_mcangle_it	3.646
r_scangle_it	3.488
r_mcbond_it	2.83
r_scbond_it	2.26
r_angle_refined_deg	1.093
r_angle_other_deg	0.773
r_symmetry_vdw_other	0.237
r_nbd_refined	0.22
r_symmetry_vdw_refined	0.214
r_nbtor_refined	0.178
r_nbd_other	0.166
r_xyhbond_nbd_refined	0.148
r_symmetry_hbond_refined	0.102
r_nbtor_other	0.083
r_chiral_restr	0.058
r_bond_refined_d	0.009
r_gen_planes_refined	0.003
r_bond_other_d	0.001
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