7L18

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	277	18% PEG4000, 150 mM HEPES, pH 7.0, 150 mM sodium acetate, protein, two-fold molar excess of NADP+

Crystal Properties
Matthews coefficient	Solvent content
2.52	51.29

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	93	CCD	ADSC QUANTUM 4r		1999-11-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-C	1	APS	14-BM-C

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	2.54	30	91.9	0.09	16.7	3		43215

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	2.54	2.59			0.263

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	FREE R-VALUE	PDB entry 1AMO	2.542	29.787	42800	2143	89.816	0.184	0.1807	0.2538	47.758

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]
-0.818			-1.681		2.499

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.897
r_dihedral_angle_4_deg	17.22
r_dihedral_angle_3_deg	16.01
r_lrange_it	7.661
r_lrange_other	7.66
r_dihedral_angle_1_deg	6.928
r_scangle_it	4.981
r_scangle_other	4.98
r_mcangle_it	4.749
r_mcangle_other	4.749

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.897
r_dihedral_angle_4_deg	17.22
r_dihedral_angle_3_deg	16.01
r_lrange_it	7.661
r_lrange_other	7.66
r_dihedral_angle_1_deg	6.928
r_scangle_it	4.981
r_scangle_other	4.98
r_mcangle_it	4.749
r_mcangle_other	4.749
r_scbond_other	3.055
r_scbond_it	3.054
r_mcbond_it	3.03
r_mcbond_other	3.029
r_angle_refined_deg	1.415
r_angle_other_deg	1.222
r_dihedral_angle_other_2_deg	0.587
r_symmetry_xyhbond_nbd_refined	0.321
r_nbd_other	0.318
r_symmetry_nbd_refined	0.219
r_nbd_refined	0.201
r_symmetry_nbd_other	0.196
r_xyhbond_nbd_refined	0.173
r_nbtor_refined	0.166
r_symmetry_xyhbond_nbd_other	0.089
r_symmetry_nbtor_other	0.08
r_chiral_restr	0.059
r_bond_refined_d	0.006
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001