Experiment: 6DWJ

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
2.28	45.99

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 EIGER X 9M		2018-01-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS-II BEAMLINE 17-ID-1	0.92014	NSLS-II	17-ID-1

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	2.5	50	97.4	0.107	0.989	10	3.5		75598

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	2.5	2.54	97.1		0.737	0.688		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	2.5	50	71792	3793	96.26	0.17701	0.17533	0.20792	RANDOM	72.623

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]
-3.82		2	-0.95		2.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.015
r_dihedral_angle_3_deg	17.758
r_dihedral_angle_4_deg	15.902
r_long_range_B_refined	8.694
r_long_range_B_other	8.694
r_dihedral_angle_1_deg	5.48
r_scangle_other	4.986
r_mcangle_it	4.346
r_mcangle_other	4.346
r_scbond_it	3.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.015
r_dihedral_angle_3_deg	17.758
r_dihedral_angle_4_deg	15.902
r_long_range_B_refined	8.694
r_long_range_B_other	8.694
r_dihedral_angle_1_deg	5.48
r_scangle_other	4.986
r_mcangle_it	4.346
r_mcangle_other	4.346
r_scbond_it	3.19
r_scbond_other	3.167
r_mcbond_it	2.789
r_mcbond_other	2.783
r_angle_refined_deg	2.034
r_angle_other_deg	1.151
r_chiral_restr	0.125
r_bond_refined_d	0.019
r_gen_planes_refined	0.009
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