3BWB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	277	40 % PEG 4000, 6% PEG 20000, 0.1 M Tris-HCl, 0.1 M Potassium phosphate, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.05	40

Symmetry
Space Group	P 1 21 1

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 QUANTUM 315		2005-06-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	0.97000	ALS	8.2.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.5	20	87.5	0.07	0.081	12.23	3.3	16956	16956

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.5	2.6	53.6		0.396	0.381	3.2	2.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	SAD	THROUGHOUT	2.5	20	16306	16306	895	89.11	0.20068	0.19796	0.24785	RANDOM	32.099

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]
-1.08		0.19	0.57		0.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.519
r_dihedral_angle_3_deg	14.804
r_dihedral_angle_4_deg	14.612
r_dihedral_angle_1_deg	4.954
r_scangle_it	3.41
r_scbond_it	2.293
r_mcangle_it	1.835
r_mcbond_it	1.641
r_angle_refined_deg	1.058
r_angle_other_deg	0.862

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.519
r_dihedral_angle_3_deg	14.804
r_dihedral_angle_4_deg	14.612
r_dihedral_angle_1_deg	4.954
r_scangle_it	3.41
r_scbond_it	2.293
r_mcangle_it	1.835
r_mcbond_it	1.641
r_angle_refined_deg	1.058
r_angle_other_deg	0.862
r_mcbond_other	0.209
r_symmetry_hbond_refined	0.197
r_symmetry_vdw_other	0.196
r_nbd_refined	0.185
r_nbd_other	0.18
r_nbtor_refined	0.172
r_xyhbond_nbd_refined	0.133
r_symmetry_vdw_refined	0.109
r_nbtor_other	0.08
r_chiral_restr	0.068
r_bond_refined_d	0.007
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded