Experiment: 7CC3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7CAQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		293	0.075 M succinic acid, pH7.0, 11% PEG 3350, and 25% glycerol

Crystal Properties
Matthews coefficient	Solvent content
2.32	46.93

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		2018-06-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE BL-5A	1.000	Photon Factory	BL-5A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.72	48.5	100	0.052	1	42.6	22.3		202517

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.72	1.75			1.84	0.672

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	7CAQ	1.72	48.062	202517	9998	99.64	0.197	0.1963	0.2129	32.316

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]
0.01			-0.024		0.013

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.758
r_dihedral_angle_4_deg	18.884
r_dihedral_angle_3_deg	13.63
r_dihedral_angle_1_deg	6.184
r_lrange_it	5.017
r_lrange_other	4.988
r_scangle_it	3.095
r_scangle_other	3.095
r_mcangle_it	2.569
r_mcangle_other	2.569

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.758
r_dihedral_angle_4_deg	18.884
r_dihedral_angle_3_deg	13.63
r_dihedral_angle_1_deg	6.184
r_lrange_it	5.017
r_lrange_other	4.988
r_scangle_it	3.095
r_scangle_other	3.095
r_mcangle_it	2.569
r_mcangle_other	2.569
r_scbond_it	1.976
r_scbond_other	1.976
r_mcbond_it	1.712
r_mcbond_other	1.712
r_angle_other_deg	1.297
r_angle_refined_deg	1.252
r_nbd_refined	0.192
r_symmetry_nbd_other	0.173
r_nbtor_refined	0.163
r_symmetry_xyhbond_nbd_refined	0.142
r_nbd_other	0.137
r_xyhbond_nbd_refined	0.126
r_symmetry_nbd_refined	0.095
r_symmetry_nbtor_other	0.074
r_chiral_restr	0.058
r_symmetry_xyhbond_nbd_other	0.022
r_gen_planes_refined	0.005
r_bond_refined_d	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001