Experiment: 6H7L

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
3.76	67.32

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 PILATUS3 S 6M		2015-11-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.919	ESRF	ID29

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	2.7	41.08	99.4	4.9	15.8		50091

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	2.7	2.79

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	2.7	41.08	28040	1416	58.75	0.24267	0.24088	0.27826	RANDOM	62.898

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]
-0.54			0.42		0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.823
r_dihedral_angle_4_deg	17.874
r_dihedral_angle_3_deg	13.303
r_long_range_B_refined	7.748
r_long_range_B_other	7.748
r_mcangle_it	5.261
r_mcangle_other	5.26
r_dihedral_angle_1_deg	5.023
r_scangle_other	4.739
r_mcbond_it	3.103

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.823
r_dihedral_angle_4_deg	17.874
r_dihedral_angle_3_deg	13.303
r_long_range_B_refined	7.748
r_long_range_B_other	7.748
r_mcangle_it	5.261
r_mcangle_other	5.26
r_dihedral_angle_1_deg	5.023
r_scangle_other	4.739
r_mcbond_it	3.103
r_mcbond_other	3.102
r_scbond_it	2.675
r_scbond_other	2.675
r_angle_refined_deg	1.286
r_angle_other_deg	0.888
r_chiral_restr	0.061
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
r_bond_other_d	0.001
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