Experiment: 2OJQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5		13-15% PEG 6000, 6-10% ethylene glycol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 100K

Crystal Properties
Matthews coefficient	Solvent content
3.01	59.08

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 315	mirror	2006-09-14	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X25	0.9795, 0.9799, 0.9600	NSLS	X25

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	2.9	113	97.1	0.067	17.1	4		10483			78.4

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	2.9	3	86.6		0.317	3.1	3.6

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	MAD	THROUGHOUT	2.87	113.23	9414	1030	96.32	0.2566	0.24986	0.31844	RANDOM	75.861

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]
-3.04		3.66	-3.24		6.58

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.646
r_dihedral_angle_4_deg	28.308
r_dihedral_angle_3_deg	21.527
r_dihedral_angle_1_deg	5.755
r_scangle_it	2.321
r_angle_refined_deg	1.496
r_scbond_it	1.461
r_mcangle_it	0.843
r_mcbond_it	0.497
r_nbtor_refined	0.312

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.646
r_dihedral_angle_4_deg	28.308
r_dihedral_angle_3_deg	21.527
r_dihedral_angle_1_deg	5.755
r_scangle_it	2.321
r_angle_refined_deg	1.496
r_scbond_it	1.461
r_mcangle_it	0.843
r_mcbond_it	0.497
r_nbtor_refined	0.312
r_symmetry_hbond_refined	0.272
r_nbd_refined	0.253
r_symmetry_vdw_refined	0.245
r_xyhbond_nbd_refined	0.17
r_chiral_restr	0.095
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d
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