Experiment: 2WTM

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.54

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2		SSRL	BL9-2

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	1.6	50	99.4	0.08	13.7	2.8		124101		2	16.4

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	1.6	1.65	99.6		0.35	4.8	2.8

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.6	89.44	124101	6580	99.42	0.15793	0.15604	0.1941	RANDOM	15.15

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]
0.57		-0.82	-0.32		-0.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.258
r_dihedral_angle_4_deg	16.571
r_dihedral_angle_3_deg	12.21
r_dihedral_angle_1_deg	6.157
r_scangle_it	4.569
r_scbond_it	3.333
r_mcangle_it	1.92
r_angle_refined_deg	1.905
r_mcbond_it	1.647
r_angle_other_deg	0.957

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.258
r_dihedral_angle_4_deg	16.571
r_dihedral_angle_3_deg	12.21
r_dihedral_angle_1_deg	6.157
r_scangle_it	4.569
r_scbond_it	3.333
r_mcangle_it	1.92
r_angle_refined_deg	1.905
r_mcbond_it	1.647
r_angle_other_deg	0.957
r_mcbond_other	0.39
r_symmetry_hbond_refined	0.264
r_nbd_refined	0.236
r_symmetry_vdw_other	0.225
r_xyhbond_nbd_refined	0.199
r_symmetry_vdw_refined	0.195
r_nbd_other	0.185
r_nbtor_refined	0.184
r_chiral_restr	0.127
r_nbtor_other	0.088
r_bond_refined_d	0.022
r_gen_planes_refined	0.01
r_gen_planes_other	0.002
r_bond_other_d	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