Experiment: 2YR4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.5	293	0.1M HEPES pH 7.5, 1.7M ammonium sulfate, VAPOR DIFFUSION, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.71	54.61

Symmetry
Space Group	P 21 21 2

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		2005-11-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE AR-NW12A	1.0000	Photon Factory	AR-NW12A

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	1.7	50.77	99.4	0.081		6.5		184918

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	1.7	1.79	96.9		0.272		5.9

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	1.7	50.77	175569	9271	99.34	0.1675	0.16605	0.19525	RANDOM	18.826

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]
-0.17			0.64		-0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.231
r_dihedral_angle_4_deg	18.663
r_dihedral_angle_3_deg	11.885
r_dihedral_angle_1_deg	5.897
r_scangle_it	3.592
r_scbond_it	2.738
r_mcangle_it	1.7
r_angle_refined_deg	1.599
r_mcbond_it	1.456
r_angle_other_deg	1.073

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.231
r_dihedral_angle_4_deg	18.663
r_dihedral_angle_3_deg	11.885
r_dihedral_angle_1_deg	5.897
r_scangle_it	3.592
r_scbond_it	2.738
r_mcangle_it	1.7
r_angle_refined_deg	1.599
r_mcbond_it	1.456
r_angle_other_deg	1.073
r_mcbond_other	0.283
r_symmetry_vdw_other	0.245
r_symmetry_vdw_refined	0.225
r_nbd_refined	0.218
r_nbd_other	0.212
r_symmetry_hbond_refined	0.201
r_nbtor_refined	0.188
r_xyhbond_nbd_refined	0.168
r_chiral_restr	0.096
r_nbtor_other	0.087
r_bond_refined_d	0.017
r_gen_planes_refined	0.01
r_bond_other_d	0.004
r_gen_planes_other	0.003
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded