6QQC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.8	293	6-9% NaCl et 0.1M Na Acetate pH 4.8.

Crystal Properties
Matthews coefficient	Solvent content
1.95	36.86

Symmetry
Space Group	P 43 21 2

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 6M		2018-08-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID30B	0.9763	ESRF	ID30B

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	1.42	33.49	93.1	1	17.49	6.5		20446			23.149

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	1.42	1.46	92.5		0.703	1.99	6.8

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.42	33.49	19400	1046	93.08	0.16924	0.16732	0.20351	RANDOM	22.289

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]
0.45			0.45		-0.9

RMS Deviations
Key	Refinement Restraint Deviation
r_scbond_it	54.547
r_scbond_other	54.546
r_long_range_B_other	49.018
r_long_range_B_refined	48.6
r_scangle_other	47.247
r_mcangle_it	44.997
r_mcangle_other	44.965
r_mcbond_it	43.089
r_mcbond_other	43.089
r_dihedral_angle_2_deg	30.741

RMS Deviations
Key	Refinement Restraint Deviation
r_scbond_it	54.547
r_scbond_other	54.546
r_long_range_B_other	49.018
r_long_range_B_refined	48.6
r_scangle_other	47.247
r_mcangle_it	44.997
r_mcangle_other	44.965
r_mcbond_it	43.089
r_mcbond_other	43.089
r_dihedral_angle_2_deg	30.741
r_dihedral_angle_4_deg	15.675
r_dihedral_angle_3_deg	13.399
r_dihedral_angle_1_deg	6.816
r_angle_refined_deg	1.78
r_angle_other_deg	1.538
r_chiral_restr	0.094
r_bond_refined_d	0.011
r_gen_planes_refined	0.01
r_gen_planes_other	0.002
r_bond_other_d	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