Experiment: 6HZF

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293.15	30 mM Glutamate, 30 mM Alanine, 30 mM Glycine, 30 mM Lysine, 30 mM Serine, 100 mM Tris/Bicine pH 8.5, 8 % Ethylene glycol, 16 % PEG 8000

Crystal Properties
Matthews coefficient	Solvent content
2.52	51.11

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		2016-12-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97835	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.95	49.55	99.9	0.999	19.7	12.7		144883

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	1.95	1.98	99.6		0.809	2.5	10.8

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	SAD	THROUGHOUT	1.95	49.55	137670	7185	99.92	0.1744	0.17265	0.20799	RANDOM	39.056

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]
-1.89		0.74	1.78		-0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.659
r_dihedral_angle_4_deg	16.721
r_dihedral_angle_3_deg	15.298
r_dihedral_angle_1_deg	6.983
r_long_range_B_refined	4.841
r_long_range_B_other	4.841
r_scangle_other	2.67
r_mcangle_it	1.906
r_mcangle_other	1.906
r_scbond_it	1.723

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.659
r_dihedral_angle_4_deg	16.721
r_dihedral_angle_3_deg	15.298
r_dihedral_angle_1_deg	6.983
r_long_range_B_refined	4.841
r_long_range_B_other	4.841
r_scangle_other	2.67
r_mcangle_it	1.906
r_mcangle_other	1.906
r_scbond_it	1.723
r_scbond_other	1.723
r_angle_refined_deg	1.698
r_angle_other_deg	1.309
r_mcbond_it	1.215
r_mcbond_other	1.213
r_chiral_restr	0.079
r_bond_refined_d	0.01
r_gen_planes_refined	0.009
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	13872
Nucleic Acid Atoms
Solvent Atoms	686
Heterogen Atoms	19