Experiment: 5DQY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	294.15	Ammonium citrate, Bis-Tris propane

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.26

Symmetry
Space Group	I 2 2 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 315		2007-10-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 5C (4A)	1.0	PAL/PLS	5C (4A)

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.4	50	96.39	17.88	5.6		20475

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		THROUGHOUT	1.4	15	19412	1042	96.39	0.16012	0.15764	0.20942	RANDOM	19.15

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]
1.37			-0.94		-0.43

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	33.89
r_dihedral_angle_2_deg	26.913
r_sphericity_bonded	11.96
r_dihedral_angle_3_deg	11.744
r_rigid_bond_restr	7.996
r_dihedral_angle_1_deg	5.887
r_long_range_B_refined	3.916
r_scbond_it	3.376
r_angle_refined_deg	2.248
r_mcangle_it	1.879

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	33.89
r_dihedral_angle_2_deg	26.913
r_sphericity_bonded	11.96
r_dihedral_angle_3_deg	11.744
r_rigid_bond_restr	7.996
r_dihedral_angle_1_deg	5.887
r_long_range_B_refined	3.916
r_scbond_it	3.376
r_angle_refined_deg	2.248
r_mcangle_it	1.879
r_mcbond_it	1.638
r_chiral_restr	0.159
r_bond_refined_d	0.027
r_gen_planes_refined	0.013
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other