2BET

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				1.65 M AMMONIUM PHOSPHATE, 0.1 M MES, PH 6

Crystal Properties
Matthews coefficient	Solvent content
2.8	56.1

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	ADSC CCD	MIRRORS	2003-11-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	2.2	81.65	96.3	0.17	9	2.2		46824		2.5

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	2.2	2.32	95.8		0.4	2.5	2.2

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 1USL	2.2	81.65	44466	2358	95.8	0.214	0.212	0.25	RANDOM	28.8

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]
-1.68		-1.77	0.2		1.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.863
r_scangle_it	0.978
r_angle_refined_deg	0.918
r_angle_other_deg	0.722
r_scbond_it	0.53
r_mcangle_it	0.44
r_mcbond_it	0.233
r_symmetry_vdw_other	0.23
r_nbd_other	0.196
r_nbd_refined	0.158

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.863
r_scangle_it	0.978
r_angle_refined_deg	0.918
r_angle_other_deg	0.722
r_scbond_it	0.53
r_mcangle_it	0.44
r_mcbond_it	0.233
r_symmetry_vdw_other	0.23
r_nbd_other	0.196
r_nbd_refined	0.158
r_symmetry_vdw_refined	0.115
r_symmetry_hbond_refined	0.11
r_xyhbond_nbd_refined	0.092
r_nbtor_other	0.078
r_chiral_restr	0.05
r_bond_refined_d	0.005
r_bond_other_d	0.002
r_gen_planes_refined	0.002
r_gen_planes_other	0.001
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_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