Experiment: 6C5U

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5IQA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	296	80-120mM MgCl2, 8% glycerol, 10% PEG 3350, 100mM HEPES pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.85	56.91

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	CCD	RAYONIX MX-300		2016-08-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CLSI BEAMLINE 08ID-1	0.9795	CLSI	08ID-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	2.42	90.71	100	0.07	0.097	0.067	0.998	8.5	3.8		62129			59.981

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.42	2.48	99.8		1.543	1.807	1.234	0.173	1	3.6

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	FOURIER SYNTHESIS	THROUGHOUT	5IQA	2.41	90.71	58977	3119	99.92	0.18267	0.18028	0.22716	RANDOM	71.455

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]
-0.07		-0.22	0.46		-0.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.457
r_dihedral_angle_4_deg	15.451
r_dihedral_angle_3_deg	14.833
r_long_range_B_refined	7.144
r_long_range_B_other	7.137
r_dihedral_angle_1_deg	5.933
r_scangle_other	4.67
r_mcangle_it	3.751
r_mcangle_other	3.751
r_scbond_it	3.054

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.457
r_dihedral_angle_4_deg	15.451
r_dihedral_angle_3_deg	14.833
r_long_range_B_refined	7.144
r_long_range_B_other	7.137
r_dihedral_angle_1_deg	5.933
r_scangle_other	4.67
r_mcangle_it	3.751
r_mcangle_other	3.751
r_scbond_it	3.054
r_scbond_other	3.054
r_mcbond_it	2.476
r_mcbond_other	2.475
r_angle_refined_deg	1.846
r_angle_other_deg	1.046
r_chiral_restr	0.115
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
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