Experiment: 6DW5

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
2.05	40.13

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		2017-04-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-C	0.97910	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	1.93	50	97	0.093	0.998	13.2	3.5		148608

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	1.93	1.96	96.4		0.775	0.521		3.3

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	1.93	90.41	141136	7434	96.99	0.17487	0.17328	0.20536	RANDOM	36.856

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]
0.77		0.1	0.08		-0.67

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.019
r_dihedral_angle_3_deg	16.965
r_dihedral_angle_4_deg	16.325
r_long_range_B_refined	7.047
r_long_range_B_other	7.04
r_dihedral_angle_1_deg	5.715
r_scangle_other	3.943
r_mcangle_it	2.732
r_mcangle_other	2.732
r_scbond_other	2.492

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.019
r_dihedral_angle_3_deg	16.965
r_dihedral_angle_4_deg	16.325
r_long_range_B_refined	7.047
r_long_range_B_other	7.04
r_dihedral_angle_1_deg	5.715
r_scangle_other	3.943
r_mcangle_it	2.732
r_mcangle_other	2.732
r_scbond_other	2.492
r_scbond_it	2.491
r_angle_refined_deg	2.254
r_mcbond_it	1.709
r_mcbond_other	1.709
r_angle_other_deg	1.15
r_chiral_restr	0.14
r_bond_refined_d	0.022
r_gen_planes_refined	0.011
r_bond_other_d	0.003
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