1W84

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.99	58.8

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			MIRRORS		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE

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	50	93.9	0.07	12.5	2.3		24207		2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	OTHER	THROUGHOUT	2.2	19.57	22968	1236	100	0.182	0.179	0.238	RANDOM	22.24

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]
-0.19			0.31		-0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.454
r_dihedral_angle_4_deg	20.389
r_dihedral_angle_3_deg	14.78
r_dihedral_angle_1_deg	6.518
r_scangle_it	3.261
r_mcangle_it	3.19
r_mcbond_it	2.822
r_scbond_it	2.501
r_angle_refined_deg	1.592
r_angle_other_deg	1.394

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.454
r_dihedral_angle_4_deg	20.389
r_dihedral_angle_3_deg	14.78
r_dihedral_angle_1_deg	6.518
r_scangle_it	3.261
r_mcangle_it	3.19
r_mcbond_it	2.822
r_scbond_it	2.501
r_angle_refined_deg	1.592
r_angle_other_deg	1.394
r_mcbond_other	0.877
r_nbtor_refined	0.152
r_nbd_refined	0.145
r_nbd_other	0.098
r_symmetry_vdw_other	0.095
r_chiral_restr	0.094
r_xyhbond_nbd_refined	0.082
r_nbtor_other	0.077
r_symmetry_hbond_refined	0.062
r_symmetry_vdw_refined	0.045
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d	0.004
r_gen_planes_other	0.003
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_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