6OWM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6O91

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICRODIALYSIS	7	298	10 mg/ml protein, 50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethane sulfonate, 0.25 mM EDTA, pH 6.7 at 25 deg C, 1 mM NAD+, 10 mM 2,3,4,5,6-pentafluorobenzyl alcohol, 14 to 25 % 2-methyl-2,4-pentanediol

Crystal Properties
Matthews coefficient	Solvent content
2.41	48.91

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	MARMOSAIC 300 mm CCD	adjustable foculs K-B pari SiPlus PT, RH coatings	2007-06-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	1.0332	APS	23-ID-B

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	19.62	88.6	0.075	0.082	11.4	5.15		267734

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.1	1.14	56.8		0.28	0.329	3.1	3.44

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	6o91	1.1	19.62	265082	2622	88.55	0.12402	0.12386	0.14059	RANDOM	15.811

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]
0.14	-0.54	0.31	0.46	0.12	-0.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.794
r_dihedral_angle_1_deg	17.844
r_dihedral_angle_4_deg	13.531
r_dihedral_angle_3_deg	10.888
r_long_range_B_refined	2.589
r_rigid_bond_restr	2.481
r_long_range_B_other	2.165
r_scangle_other	1.945
r_angle_refined_deg	1.843
r_scbond_it	1.676

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.794
r_dihedral_angle_1_deg	17.844
r_dihedral_angle_4_deg	13.531
r_dihedral_angle_3_deg	10.888
r_long_range_B_refined	2.589
r_rigid_bond_restr	2.481
r_long_range_B_other	2.165
r_scangle_other	1.945
r_angle_refined_deg	1.843
r_scbond_it	1.676
r_scbond_other	1.675
r_angle_other_deg	1.541
r_mcangle_it	1.204
r_mcangle_other	1.204
r_mcbond_it	0.987
r_mcbond_other	0.985
r_chiral_restr	0.107
r_bond_refined_d	0.013
r_gen_planes_refined	0.009
r_gen_planes_other	0.002
r_bond_other_d	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_sphericity_free
r_sphericity_bonded