Experiment: 8DQR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8DQO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		298.15	50 mM calcium acetate, 0.1 M sodium cacodylate pH 6.5, 20% glycerol, 500 uM coenzyme-A, 5 mg/mL protein

Crystal Properties
Matthews coefficient	Solvent content
2.53	51.44

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 EIGER X 16M		2018-07-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-E	0.9791	APS	24-ID-E

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	2.26	65.5	97.02	0.999	12.69	2		23643

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.26	2.341	90.69		0.7622	0.7622	0.425	0.89	2

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	8DQO	2.26	65.5	22455	1189	97.21	0.19636	0.19122	0.29135	RANDOM	52.561

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]
2.84			-2.67		-0.17

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	37.952
r_dihedral_angle_2_deg	36.189
r_dihedral_angle_4_deg	20.86
r_dihedral_angle_3_deg	18.709
r_sphericity_bonded	18.213
r_dihedral_angle_1_deg	7.691
r_long_range_B_refined	5.644
r_long_range_B_other	5.629
r_mcangle_other	4.81
r_mcangle_it	4.806

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	37.952
r_dihedral_angle_2_deg	36.189
r_dihedral_angle_4_deg	20.86
r_dihedral_angle_3_deg	18.709
r_sphericity_bonded	18.213
r_dihedral_angle_1_deg	7.691
r_long_range_B_refined	5.644
r_long_range_B_other	5.629
r_mcangle_other	4.81
r_mcangle_it	4.806
r_scangle_other	4.744
r_scbond_it	3.792
r_scbond_other	3.79
r_mcbond_it	3.612
r_mcbond_other	3.594
r_rigid_bond_restr	1.86
r_angle_refined_deg	1.585
r_angle_other_deg	0.907
r_chiral_restr	0.076
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
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