Experiment: 2Q7F

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	4.8	294	40MM PHOTASSIUM PHOSPHATE(KH2PO4), 4% PEG 6000, 20% GLYCEROL, PH 4.8, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K, pH 4.80

Crystal Properties
Matthews coefficient	Solvent content
2.1	40.5

Symmetry
Space Group	C 1 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	ADSC QUANTUM 210		2005-12-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 4A		PAL/PLS	4A

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	2.49	30	95.1	0.091		3.9		14817		-3

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	2.49	2.59	76.7		0.243	2.6	2.5	1183

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.49	28.48	13328	1488	94.9	0.211	0.206	0.256	RANDOM	59.84

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]
0.52		0.05	-0.52		0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.268
r_dihedral_angle_4_deg	20.48
r_dihedral_angle_3_deg	18.991
r_dihedral_angle_1_deg	4.844
r_scangle_it	1.776
r_scbond_it	1.043
r_mcangle_it	0.802
r_mcbond_it	0.435
r_nbtor_refined	0.303
r_nbd_refined	0.215

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.268
r_dihedral_angle_4_deg	20.48
r_dihedral_angle_3_deg	18.991
r_dihedral_angle_1_deg	4.844
r_scangle_it	1.776
r_scbond_it	1.043
r_mcangle_it	0.802
r_mcbond_it	0.435
r_nbtor_refined	0.303
r_nbd_refined	0.215
r_symmetry_vdw_refined	0.181
r_xyhbond_nbd_refined	0.153
r_symmetry_hbond_refined	0.097
r_chiral_restr	0.074
r_gen_planes_refined	0.003
r_bond_refined_d
r_bond_other_d
r_angle_refined_deg
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded