Experiment: 2BUJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP			200 NL SITTING DROP, 1.1 AMMONIUM SULFATE, 1% PEG3350, 0.1 M BIS-TRIS PH 5.0

Crystal Properties
Matthews coefficient	Solvent content
4.5	72.3

Symmetry
Space Group	C 2 2 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	MIRRORS	2005-05-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

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	2.6	64.8	99.3	0.07	13.52	7.83		35446		2

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	2.6	2.7	94.3		0.59	2.29	5.12

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.6	64.82	33626	1792	100	0.187	0.185	0.229	RANDOM	34.08

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]
0.63			-0.9		0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.931
r_dihedral_angle_4_deg	21.879
r_dihedral_angle_3_deg	16.751
r_scangle_it	7.821
r_dihedral_angle_1_deg	6.142
r_scbond_it	4.872
r_mcangle_it	3.505
r_mcbond_it	2.244
r_angle_refined_deg	1.536
r_angle_other_deg	0.887

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.931
r_dihedral_angle_4_deg	21.879
r_dihedral_angle_3_deg	16.751
r_scangle_it	7.821
r_dihedral_angle_1_deg	6.142
r_scbond_it	4.872
r_mcangle_it	3.505
r_mcbond_it	2.244
r_angle_refined_deg	1.536
r_angle_other_deg	0.887
r_mcbond_other	0.444
r_symmetry_vdw_other	0.25
r_nbd_refined	0.201
r_nbtor_refined	0.185
r_nbd_other	0.182
r_symmetry_vdw_refined	0.173
r_xyhbond_nbd_refined	0.162
r_symmetry_hbond_refined	0.16
r_nbtor_other	0.089
r_chiral_restr	0.085
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
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_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