2BWI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2BW4	PDB ENTRY 2BW4

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.75		1.6M AMMONIUM SULPHATE, 10MM SODIUM ACETATE, PH 4.75

Crystal Properties
Matthews coefficient	Solvent content
2	36.5

Symmetry
Space Group	P 21 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC CCD	MIRROR	2005-04-08	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	1.1	50	98.2	0.07	18	4.4		113799			9.76

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	1.1	1.12	88.8		0.67	2	3.5

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 2BW4	1.1	30	107875	5703	98.1	0.121	0.12	0.145	RANDOM	11.54

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_4_deg	17.956
r_dihedral_angle_3_deg	12.799
r_dihedral_angle_1_deg	7.879
r_scangle_it	3.841
r_scbond_it	3.175
r_mcangle_it	2.351
r_angle_refined_deg	1.995
r_mcbond_it	1.989
r_angle_other_deg	1.597
r_symmetry_hbond_refined	0.286

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_4_deg	17.956
r_dihedral_angle_3_deg	12.799
r_dihedral_angle_1_deg	7.879
r_scangle_it	3.841
r_scbond_it	3.175
r_mcangle_it	2.351
r_angle_refined_deg	1.995
r_mcbond_it	1.989
r_angle_other_deg	1.597
r_symmetry_hbond_refined	0.286
r_nbd_refined	0.279
r_symmetry_vdw_refined	0.271
r_symmetry_vdw_other	0.264
r_xyhbond_nbd_refined	0.261
r_nbd_other	0.22
r_chiral_restr	0.129
r_nbtor_other	0.091
r_bond_refined_d	0.018
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_dihedral_angle_2_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