Experiment: 8G2S

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1N8K

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE	7	278	10 mg/ml protein in 50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethanesulfate buffer with 0.25 mM EDTA, 2 mM NAD+ and 1 mM sodium caprate, 13 % 2-methyl-2,4-pentanediol, raised to 25% MPD, then crystals soaked with 1 mM acetaldehyde at 278 K for 70 min and then with 100 mM sodium caprate for 2 h before pliunging into liquid N2.

Crystal Properties
Matthews coefficient	Solvent content
2.26	46

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	IMAGE PLATE	RIGAKU RAXIS IV	confocal	2004-05-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.5418

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	1.45	19.98	87.4	0.033	0.039	23.8	3.79		114498

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	1.45	1.5		52.1	0.21	0.248		3.55

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	1n8k	1.45	19.98	112223	2272	87.38	0.15689	0.15624	0.18912	RANDOM	14.575

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]
0.51	-0.52	0.18	0.46	-0.02	-0.7

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.896
r_dihedral_angle_3_deg	12.332
r_dihedral_angle_4_deg	11.235
r_dihedral_angle_1_deg	6.743
r_long_range_B_refined	4.208
r_long_range_B_other	3.964
r_scangle_other	3.018
r_scbond_it	2.04
r_scbond_other	2.039
r_angle_refined_deg	1.989

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.896
r_dihedral_angle_3_deg	12.332
r_dihedral_angle_4_deg	11.235
r_dihedral_angle_1_deg	6.743
r_long_range_B_refined	4.208
r_long_range_B_other	3.964
r_scangle_other	3.018
r_scbond_it	2.04
r_scbond_other	2.039
r_angle_refined_deg	1.989
r_mcangle_it	1.686
r_mcangle_other	1.686
r_angle_other_deg	1.499
r_mcbond_it	1.19
r_mcbond_other	1.189
r_chiral_restr	0.101
r_bond_refined_d	0.013
r_gen_planes_refined	0.01
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded