Experiment: 6DWD

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
2.03	39.54

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	PIXEL	DECTRIS PILATUS 6M		2017-02-09	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	1.7	50	94.1	0.086	0.999	15	4.2		209481

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.7	1.73	94.7		0.283		4

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	1.7	50	198853	10589	93.98	0.17752	0.17623	0.20155	RANDOM	28.521

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]
0.56		0.05	-0.32		-0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.273
r_dihedral_angle_3_deg	15.961
r_dihedral_angle_4_deg	15.088
r_long_range_B_refined	8.242
r_long_range_B_other	8.242
r_scangle_other	5.866
r_dihedral_angle_1_deg	5.667
r_mcangle_it	4.161
r_mcangle_other	4.161
r_scbond_it	3.803

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.273
r_dihedral_angle_3_deg	15.961
r_dihedral_angle_4_deg	15.088
r_long_range_B_refined	8.242
r_long_range_B_other	8.242
r_scangle_other	5.866
r_dihedral_angle_1_deg	5.667
r_mcangle_it	4.161
r_mcangle_other	4.161
r_scbond_it	3.803
r_scbond_other	3.8
r_mcbond_it	2.818
r_mcbond_other	2.817
r_angle_refined_deg	2.133
r_angle_other_deg	1.131
r_chiral_restr	0.132
r_bond_refined_d	0.019
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