Experiment: 4WES

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		295	20% PEG 3350, 0.2 M lithium citrate

Crystal Properties
Matthews coefficient	Solvent content
2.51	51.05

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	PIXEL	DECTRIS PILATUS 6M	N2-cooled double focus KB mirrors	2012-08-03	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.8856, 1.734, 1.742	SSRL	BL12-2

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	1.08	38.93	93	0.064	9.7	3.6		842744

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	1.08	1.14	88.7		0.803	1.6	3.6

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	MAD	THROUGHOUT	1.08	38.93	825717	16793	92.95	0.11088	0.11043	0.13287	RANDOM	16.693

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]
0.48		0.45	0.08		-0.58

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	93.667
r_dihedral_angle_2_deg	35.906
r_sphericity_bonded	21.493
r_dihedral_angle_4_deg	19.707
r_dihedral_angle_3_deg	11.868
r_long_range_B_refined	11.033
r_long_range_B_other	11.032
r_scangle_other	8.221
r_scbond_it	7.181
r_scbond_other	7.181

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	93.667
r_dihedral_angle_2_deg	35.906
r_sphericity_bonded	21.493
r_dihedral_angle_4_deg	19.707
r_dihedral_angle_3_deg	11.868
r_long_range_B_refined	11.033
r_long_range_B_other	11.032
r_scangle_other	8.221
r_scbond_it	7.181
r_scbond_other	7.181
r_rigid_bond_restr	6.769
r_dihedral_angle_1_deg	6.043
r_mcangle_it	2.634
r_mcangle_other	2.634
r_mcbond_it	2.296
r_mcbond_other	2.296
r_angle_refined_deg	1.641
r_angle_other_deg	0.886
r_chiral_restr	0.108
r_bond_refined_d	0.012
r_gen_planes_refined	0.009
r_gen_planes_other	0.002
r_bond_other_d
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it