Experiment: 1QY9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5	293	12% MPEG 5000, 0.2 M SODIUM ACETATE, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.6	51.8

Symmetry
Space Group	P 1 21 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	ADSC QUANTUM 4		2002-03-11	M	SAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	2.05	20	99.7	0.066	7.3	3.9		80627

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	2.05	2.1	100		0.364	1.7	3.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.05	20	80286	1630	99.68	0.17203	0.17129	0.1918	0.20672	0.2176	RANDOM	23.184

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		0.24	-0.9		0.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.188
r_scangle_it	3.394
r_scbond_it	2.031
r_mcangle_it	1.382
r_angle_refined_deg	1.2
r_angle_other_deg	0.762
r_mcbond_it	0.718
r_symmetry_vdw_other	0.256
r_nbd_other	0.242
r_nbd_refined	0.186

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.188
r_scangle_it	3.394
r_scbond_it	2.031
r_mcangle_it	1.382
r_angle_refined_deg	1.2
r_angle_other_deg	0.762
r_mcbond_it	0.718
r_symmetry_vdw_other	0.256
r_nbd_other	0.242
r_nbd_refined	0.186
r_xyhbond_nbd_refined	0.159
r_symmetry_vdw_refined	0.126
r_symmetry_hbond_refined	0.107
r_nbtor_other	0.081
r_chiral_restr	0.075
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded