4NFS

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICRODIALYSIS	7	278	50 mN ammonium N-[tris(hydroxymethyl)methyl]-2-amminoethanesulfonate and 0.5 mM EDTA, pH 6.7 (at 25 deg C), 10 mg/ml protein, 1 mM NAD+, 100 mM 2,2,2-trifluoroethanol, 13-25 % 2-methyl-2,4-methylpentanediol, MICRODIALYSIS, temperature 278K

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.83

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	NOIR-1	Rosenbaum-Rock vertically focussed mirrors	2007-07-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 4.2.2	0.802	ALS	4.2.2

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	1.1	20	88.3	0.041	12.2	3.05	310308	266123			11.9

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	1.1	1.14	50.6		0.385	2.2	2.91	15266

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 4DXH	1.1	19.58	263388	2690	88.31	0.13781	0.13743	0.17474	RANDOM	17.884

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]
0.04	-0.08	-0.02	0.21	-0.34	-0.16

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	53.322
r_dihedral_angle_2_deg	38.071
r_sphericity_bonded	13.932
r_dihedral_angle_4_deg	13.355
r_rigid_bond_restr	12.098
r_dihedral_angle_3_deg	11.105
r_dihedral_angle_1_deg	6.256
r_long_range_B_refined	5.868
r_long_range_B_other	4.218
r_scangle_other	3.338

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	53.322
r_dihedral_angle_2_deg	38.071
r_sphericity_bonded	13.932
r_dihedral_angle_4_deg	13.355
r_rigid_bond_restr	12.098
r_dihedral_angle_3_deg	11.105
r_dihedral_angle_1_deg	6.256
r_long_range_B_refined	5.868
r_long_range_B_other	4.218
r_scangle_other	3.338
r_scbond_other	3.171
r_scbond_it	3.17
r_angle_refined_deg	1.933
r_mcangle_it	1.755
r_mcangle_other	1.755
r_mcbond_it	1.657
r_mcbond_other	1.657
r_angle_other_deg	0.927
r_chiral_restr	0.121
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.001