Experiment: 1Q45

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	297	Glycine, MEPEG 5000, triethanolamine, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K

Crystal Properties
Matthews coefficient	Solvent content
2.37	47.6

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	90	CCD	MARRESEARCH	Bent cylindrical Si-mirror (Rh coating)	2003-06-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-ID-B	0.9790	APS	14-ID-B

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	25	90.5	0.133	0.133	5.7	6.09	55478	50628		-3	23.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2	2.07	43.6		0.687	0.687	1.11	0.39	2384

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	MOLECULAR REPLACEMENT	THROUGHOUT	2	24.92	55478	48056	2572	91.26	0.18884	0.1888	0.18635	0.23588	RANDOM	27.896

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.773
r_scangle_it	3.836
r_scbond_it	2.443
r_angle_refined_deg	1.636
r_mcangle_it	1.615
r_mcbond_it	0.92
r_angle_other_deg	0.887
r_nbd_other	0.259
r_symmetry_vdw_other	0.243
r_nbd_refined	0.211

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.773
r_scangle_it	3.836
r_scbond_it	2.443
r_angle_refined_deg	1.636
r_mcangle_it	1.615
r_mcbond_it	0.92
r_angle_other_deg	0.887
r_nbd_other	0.259
r_symmetry_vdw_other	0.243
r_nbd_refined	0.211
r_symmetry_hbond_refined	0.211
r_xyhbond_nbd_refined	0.168
r_symmetry_vdw_refined	0.158
r_chiral_restr	0.103
r_nbtor_other	0.093
r_bond_refined_d	0.02
r_gen_planes_other	0.011
r_gen_planes_refined	0.01
r_bond_other_d	0.003