3RXU

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.52

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	1.68	50	99.5	0.045	0.045		7.5	24775	24651		-3	16

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	1.68	19.85	23339	23299	1233	99.83	0.15831	0.15686	0.185	RANDOM	10.671

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]
0.03			-0.14		0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.555
r_dihedral_angle_4_deg	17.455
r_dihedral_angle_3_deg	10.51
r_dihedral_angle_1_deg	6.108
r_scangle_it	1.838
r_scbond_it	1.217
r_angle_refined_deg	1.076
r_angle_other_deg	0.783
r_mcangle_it	0.734
r_mcbond_it	0.469

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.555
r_dihedral_angle_4_deg	17.455
r_dihedral_angle_3_deg	10.51
r_dihedral_angle_1_deg	6.108
r_scangle_it	1.838
r_scbond_it	1.217
r_angle_refined_deg	1.076
r_angle_other_deg	0.783
r_mcangle_it	0.734
r_mcbond_it	0.469
r_symmetry_vdw_other	0.294
r_nbd_refined	0.228
r_symmetry_vdw_refined	0.204
r_nbd_other	0.188
r_nbtor_refined	0.171
r_symmetry_hbond_refined	0.123
r_xyhbond_nbd_refined	0.103
r_mcbond_other	0.084
r_nbtor_other	0.083
r_chiral_restr	0.064
r_bond_refined_d	0.006
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