Experiment: 6FFZ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3JV7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8	293	15% Polyacrylic acid 5100 0.1 M Tris pH 8 4 mM NAD+ 20 mM MgCl2 7.5 mg/ml ADHA mutant

Crystal Properties
Matthews coefficient	Solvent content
2.32	46.6

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-F		2017-02-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9795	Diamond	I04

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	1.71	29.5	98.3	0.088	0.104	0.056	0.989	6.3	3.2		156099			20.4

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	1.71	1.74	74.2		0.657	0.856	0.542	0.503		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	3jv7	1.71	29.5	147820	7867	98.13	0.16246	0.16139	0.18273	RANDOM	28.716

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]
-0.42		0.38	0.31		0.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.007
r_dihedral_angle_4_deg	15.87
r_dihedral_angle_3_deg	11.727
r_dihedral_angle_1_deg	5.788
r_long_range_B_refined	5.207
r_long_range_B_other	4.781
r_scangle_other	1.518
r_angle_refined_deg	1.465
r_mcangle_it	1.284
r_mcangle_other	1.284

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.007
r_dihedral_angle_4_deg	15.87
r_dihedral_angle_3_deg	11.727
r_dihedral_angle_1_deg	5.788
r_long_range_B_refined	5.207
r_long_range_B_other	4.781
r_scangle_other	1.518
r_angle_refined_deg	1.465
r_mcangle_it	1.284
r_mcangle_other	1.284
r_angle_other_deg	0.938
r_scbond_it	0.927
r_scbond_other	0.927
r_mcbond_it	0.763
r_mcbond_other	0.763
r_chiral_restr	0.078
r_bond_refined_d	0.01
r_gen_planes_refined	0.007
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