Experiment: 2WTN

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.45

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	100	IMAGE PLATE	MAR scanner 345 mm plate			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU-300R

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	2.1	50	95.8	0.05	19.1	2		28338		2	33

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	2.1	50	28338	1479	95.81	0.16676	0.16369	0.22491	RANDOM	31.085

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]
-0.7		-1.44	-1.6		0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.974
r_dihedral_angle_4_deg	16.987
r_dihedral_angle_3_deg	14.787
r_dihedral_angle_1_deg	7.619
r_scangle_it	4.183
r_scbond_it	2.922
r_angle_refined_deg	1.965
r_mcangle_it	1.851
r_mcbond_it	1.517
r_angle_other_deg	1.066

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.974
r_dihedral_angle_4_deg	16.987
r_dihedral_angle_3_deg	14.787
r_dihedral_angle_1_deg	7.619
r_scangle_it	4.183
r_scbond_it	2.922
r_angle_refined_deg	1.965
r_mcangle_it	1.851
r_mcbond_it	1.517
r_angle_other_deg	1.066
r_mcbond_other	0.321
r_nbd_refined	0.213
r_symmetry_vdw_refined	0.198
r_nbd_other	0.189
r_symmetry_vdw_other	0.189
r_nbtor_refined	0.182
r_xyhbond_nbd_refined	0.182
r_symmetry_hbond_refined	0.166
r_chiral_restr	0.156
r_nbtor_other	0.09
r_bond_refined_d	0.024
r_gen_planes_refined	0.009
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_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