3RXT

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.1M Tris-HCl, 30% PEG 3350, 0.2M Lithium Sulfate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.46

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV++			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	1.5418

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	1.7	50	98.7	0.06	0.06		6		23633		-3	16.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1S0R	1.7	19.85	22357	22221	1171	99.39	0.17698	0.17573	0.20083	RANDOM	11.604

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]
-0.25			0.5		-0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.855
r_dihedral_angle_4_deg	19.089
r_dihedral_angle_3_deg	10.937
r_dihedral_angle_1_deg	6.078
r_scangle_it	1.814
r_scbond_it	1.206
r_angle_refined_deg	1.076
r_angle_other_deg	0.788
r_mcangle_it	0.745
r_mcbond_it	0.503

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.855
r_dihedral_angle_4_deg	19.089
r_dihedral_angle_3_deg	10.937
r_dihedral_angle_1_deg	6.078
r_scangle_it	1.814
r_scbond_it	1.206
r_angle_refined_deg	1.076
r_angle_other_deg	0.788
r_mcangle_it	0.745
r_mcbond_it	0.503
r_symmetry_vdw_refined	0.297
r_nbd_refined	0.234
r_symmetry_vdw_other	0.227
r_symmetry_hbond_refined	0.214
r_nbd_other	0.187
r_nbtor_refined	0.171
r_xyhbond_nbd_refined	0.09
r_nbtor_other	0.084
r_mcbond_other	0.084
r_chiral_restr	0.064
r_bond_refined_d	0.006
r_gen_planes_refined	0.003
r_bond_other_d	0.002
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