Experiment: 6DW4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH		298	100 MM BIS-TRIS PH 6.7 AND 25% (W/V) PEG1500

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.23

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		2016-08-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-C	0.97920	APS	24-ID-C

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.99	89.87	95.1	0.08	0.999	12.6	3		129994

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.03	87.7		0.682	0.518		2.7

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		THROUGHOUT	1.99	89.87	123471	6512	94.95	0.17098	0.16933	0.20202	RANDOM	31.635

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]
-0.67		-0.07	0.04		0.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.294
r_dihedral_angle_4_deg	17.485
r_dihedral_angle_3_deg	15.869
r_long_range_B_refined	6.86
r_long_range_B_other	6.796
r_dihedral_angle_1_deg	5.727
r_scangle_other	3.277
r_mcangle_it	2.688
r_mcangle_other	2.688
r_angle_refined_deg	2.154

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.294
r_dihedral_angle_4_deg	17.485
r_dihedral_angle_3_deg	15.869
r_long_range_B_refined	6.86
r_long_range_B_other	6.796
r_dihedral_angle_1_deg	5.727
r_scangle_other	3.277
r_mcangle_it	2.688
r_mcangle_other	2.688
r_angle_refined_deg	2.154
r_scbond_other	1.997
r_scbond_it	1.995
r_mcbond_it	1.586
r_mcbond_other	1.586
r_angle_other_deg	1.123
r_chiral_restr	0.128
r_bond_refined_d	0.02
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded