Experiment: 1I10

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	9LDT

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	protein solution: 28 mg/ml protein, 100 mM Na-HEPES pH 7.5, 2.5 mM NADH, 1 mM Na Oxamate. Well solution: 12% PEG 8K, 100 mM Na HEPES pH 7.5, 100 mM Na Acetate, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.34	47.42

Symmetry
Space Group	P 21 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	IMAGE PLATE	MARRESEARCH		1999-09-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX7.2		SRS	PX7.2

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	2.3	30	92.3	0.081	14.18	3.51	121781	112344	2	2

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)
	2.3	2.4	89		0.195	5.36	3.53	13397

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	9ldt	2.3	20	105591	5577	90.5	0.20024	0.19722	0.25713	RANDOM	27.066

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]
-0.19			1.02		-0.83

RMS Deviations
Key	Refinement Restraint Deviation
p_scangle_it	3.949
p_scbond_it	2.516
p_angle_deg	1.815
p_mcangle_it	1.544
p_mcbond_it	0.843
p_xyhbond_nbd	0.172
p_chiral_restr	0.119
p_bond_d	0.017
p_plane_restr	0.006
p_angle_d

RMS Deviations
Key	Refinement Restraint Deviation
p_scangle_it	3.949
p_scbond_it	2.516
p_angle_deg	1.815
p_mcangle_it	1.544
p_mcbond_it	0.843
p_xyhbond_nbd	0.172
p_chiral_restr	0.119
p_bond_d	0.017
p_plane_restr	0.006
p_angle_d
p_planar_d
p_hb_or_metal_coord
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor