Experiment: 6H7M

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500

Crystal Properties
Matthews coefficient	Solvent content
3.86	68.15

Symmetry
Space Group	P 21 21 21

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-F		2016-09-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID30B	0.954	ESRF	ID30B

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.61	25.77	99	5	9.5		56733

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.61	2.68

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	2H6X, 3P0G	2.76	25.77	30724	1590	66.76	0.26571	0.26473	0.28515	RANDOM	82.015

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]
-1.88			1.48		0.4

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.893
r_dihedral_angle_3_deg	13.441
r_dihedral_angle_4_deg	13.368
r_long_range_B_refined	9.279
r_long_range_B_other	9.279
r_mcangle_it	6.495
r_mcangle_other	6.495
r_scangle_other	6.041
r_dihedral_angle_1_deg	5.561
r_mcbond_it	3.895

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.893
r_dihedral_angle_3_deg	13.441
r_dihedral_angle_4_deg	13.368
r_long_range_B_refined	9.279
r_long_range_B_other	9.279
r_mcangle_it	6.495
r_mcangle_other	6.495
r_scangle_other	6.041
r_dihedral_angle_1_deg	5.561
r_mcbond_it	3.895
r_mcbond_other	3.895
r_scbond_it	3.451
r_scbond_other	3.45
r_angle_refined_deg	1.299
r_angle_other_deg	0.898
r_chiral_restr	0.067
r_bond_refined_d	0.008
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001
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