Experiment: 2XYO

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7	293	1.4 M AMMONIUM SULFATE, 100 MM SODIUM CITRATE BUFFER PH 7 AT 293 K

Crystal Properties
Matthews coefficient	Solvent content
2.49	50.64

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	MARRESEARCH		2009-02-27	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X12	0.97784, 0.97838, 0.95369	EMBL/DESY, HAMBURG	X12

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	3	99	99.5	0.22	11.7	6.9		35742		2	53.8

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	3	3.19	98.8		0.73	2.9	6.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MAD	THROUGHOUT	NONE	3	149.64	33933	1783	99.42	0.25132	0.24905	0.29454	RANDOM	39.471

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]
-1.3		0.76	1.03		0.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.697
r_dihedral_angle_3_deg	18.19
r_dihedral_angle_4_deg	16.388
r_dihedral_angle_1_deg	6.607
r_scangle_it	2.381
r_angle_refined_deg	1.519
r_scbond_it	1.465
r_mcangle_it	0.831
r_mcbond_it	0.415
r_chiral_restr	0.101

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.697
r_dihedral_angle_3_deg	18.19
r_dihedral_angle_4_deg	16.388
r_dihedral_angle_1_deg	6.607
r_scangle_it	2.381
r_angle_refined_deg	1.519
r_scbond_it	1.465
r_mcangle_it	0.831
r_mcbond_it	0.415
r_chiral_restr	0.101
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_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_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded