4AG3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4AFN	PDB ENTRY 4AFN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.8		0.1 M TRIS-HCL PH 7.8, 10% (W/V) PEG3350, PROTEIN CONCENTRATION 8 MG/ML; THEN SOAKED WITH 5.5 MM NADPH FOR 19 H

Crystal Properties
Matthews coefficient	Solvent content
2.28	46.17

Symmetry
Space Group	P 2 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	CCD	ADSC CCD	TOROIDAL MIRROR	2011-03-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.8	46.84	99.9	0.1	10.7	4.8		95761		-3	16.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.9	100		0.47	3.2	4.9

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	PDB ENTRY 4AFN	1.8	80.98	90824	4793	99.71	0.16011	0.15841	0.19246	RANDOM	20.913

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]
-1.62			-1.28		2.9

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.14
r_dihedral_angle_4_deg	12.744
r_dihedral_angle_3_deg	12.332
r_dihedral_angle_1_deg	5.52
r_scangle_it	3.682
r_scbond_it	2.34
r_angle_refined_deg	1.473
r_mcangle_it	1.473
r_mcbond_it	0.838
r_chiral_restr	0.109

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.14
r_dihedral_angle_4_deg	12.744
r_dihedral_angle_3_deg	12.332
r_dihedral_angle_1_deg	5.52
r_scangle_it	3.682
r_scbond_it	2.34
r_angle_refined_deg	1.473
r_mcangle_it	1.473
r_mcbond_it	0.838
r_chiral_restr	0.109
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded