Experiment: 3OJ6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.4	290	EBS JCSG+ SCREEN A9: 200MM AMMOINUM CHLORIDE, 20% PEG 3350; COIMA.00173.A.A1 PS00476 AT 69MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K, pH 7.4

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	RIGAKU SATURN 944+	RIGAKU VariMax HF	2010-08-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU FR-E+ SUPERBRIGHT	1.5418

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	99.3	0.043	31.96	8.8	51288	50904		-3	22.35

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)
	1.7	1.74	90.6		0.289	3.3	2.3	3779

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	MOLECULAR REPLACEMENT	THROUGHOUT	pdb entry 1wn5	1.7	46.3	51288	50841	2587	99.2	0.153	0.151	0.189	RANDOM	12.44

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]
-0.6		0.24	0.63		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.247
r_dihedral_angle_4_deg	23.062
r_dihedral_angle_3_deg	11.489
r_dihedral_angle_1_deg	6.1
r_scangle_it	3.296
r_scbond_it	2.057
r_angle_refined_deg	1.428
r_mcangle_it	1.293
r_angle_other_deg	0.948
r_mcbond_it	0.794

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.247
r_dihedral_angle_4_deg	23.062
r_dihedral_angle_3_deg	11.489
r_dihedral_angle_1_deg	6.1
r_scangle_it	3.296
r_scbond_it	2.057
r_angle_refined_deg	1.428
r_mcangle_it	1.293
r_angle_other_deg	0.948
r_mcbond_it	0.794
r_mcbond_other	0.243
r_chiral_restr	0.087
r_bond_refined_d	0.015
r_gen_planes_refined	0.008
r_gen_planes_other	0.004
r_bond_other_d	0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded