2BW5

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		1.6 M SODIUM PHOSPHATE, 100MM SODIUM ACETATE, PH 4.75

Crystal Properties
Matthews coefficient	Solvent content
2	36.6

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	MARRESEARCH	MIRRORS	2005-01-30	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	1.12	47.5	97.8	0.05	19.5	4.4		108076			11.22

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	1.12	1.16	88		0.4	2.5	2.6

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	1.12	25	98986	5228	94.4	0.129	0.128	0.164	RANDOM	12.05

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	21.491
r_dihedral_angle_3_deg	12.443
r_dihedral_angle_1_deg	8.051
r_scangle_it	4.22
r_scbond_it	3.525
r_mcangle_it	2.518
r_mcbond_it	2.14
r_angle_refined_deg	2.136
r_angle_other_deg	1.822
r_symmetry_hbond_refined	0.283

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_4_deg	21.491
r_dihedral_angle_3_deg	12.443
r_dihedral_angle_1_deg	8.051
r_scangle_it	4.22
r_scbond_it	3.525
r_mcangle_it	2.518
r_mcbond_it	2.14
r_angle_refined_deg	2.136
r_angle_other_deg	1.822
r_symmetry_hbond_refined	0.283
r_nbd_refined	0.281
r_xyhbond_nbd_refined	0.276
r_symmetry_vdw_refined	0.274
r_symmetry_vdw_other	0.261
r_nbd_other	0.205
r_chiral_restr	0.141
r_nbtor_other	0.09
r_bond_refined_d	0.021
r_gen_planes_refined	0.011
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