1NQF

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.6	293	PEG3350, MAGNESIUM ACETATE, BIS-TRIS, N-OCTYL TETRAOXYETHELYENE, tris-(2-carboxyethyl)phosphine hydrochloride , pH 6.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.27	62.36

Symmetry
Space Group	P 31 2 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	SBC-2	Rosenbaum-Rock vertical focusing mirror	2002-03-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9790	APS	19-ID

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	2.7	30	95.4	0.085	20.2	6.6		44260		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.7	2.8	84.6		0.536		2.7	3915

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD/DM	THROUGHOUT	2.7	20	22832	22706	1216	96.45	0.246	0.246	0.244	0.288	RANDOM	39.163

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]
0.56	0.28		0.56		-0.84

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	25.098
r_dihedral_angle_3_deg	22.895
r_scbond_it	20.052
r_mcangle_it	13.703
r_mcbond_it	11.309
r_dihedral_angle_1_deg	5.664
r_angle_refined_deg	1.818
r_angle_other_deg	0.77
r_symmetry_hbond_other	0.592
r_symmetry_hbond_refined	0.565

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	25.098
r_dihedral_angle_3_deg	22.895
r_scbond_it	20.052
r_mcangle_it	13.703
r_mcbond_it	11.309
r_dihedral_angle_1_deg	5.664
r_angle_refined_deg	1.818
r_angle_other_deg	0.77
r_symmetry_hbond_other	0.592
r_symmetry_hbond_refined	0.565
r_symmetry_vdw_other	0.41
r_nbd_refined	0.374
r_symmetry_vdw_refined	0.365
r_nbd_other	0.349
r_xyhbond_nbd_refined	0.204
r_xyhbond_nbd_other	0.115
r_chiral_restr	0.1
r_bond_refined_d	0.017
r_gen_planes_refined	0.006
r_gen_planes_other	0.003
r_bond_other_d