Experiment: 2OK8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	5.4	293	NH4 Acetate 0.2 M, PEG 4000 22 % , pH 5.4, Microbatch, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.71	54.69

Symmetry
Space Group	P 32 2 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		2006-04-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	2.4	90	99.5	0.081	10.3	3.3	63426	63426

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	2.4	2.53	99.7		0.489	2.9	3.3	9180

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.4	20	60440	60066	3191	99.38	0.19794	0.19794	0.19544	0.24569	RANDOM	43.896

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]
-0.29	-0.14		-0.29		0.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.057
r_dihedral_angle_4_deg	22.945
r_dihedral_angle_3_deg	16.94
r_scangle_it	6.714
r_dihedral_angle_1_deg	6.379
r_scbond_it	4.594
r_mcangle_it	3.689
r_mcbond_it	2.067
r_angle_refined_deg	1.347
r_nbtor_refined	0.311

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.057
r_dihedral_angle_4_deg	22.945
r_dihedral_angle_3_deg	16.94
r_scangle_it	6.714
r_dihedral_angle_1_deg	6.379
r_scbond_it	4.594
r_mcangle_it	3.689
r_mcbond_it	2.067
r_angle_refined_deg	1.347
r_nbtor_refined	0.311
r_nbd_refined	0.197
r_symmetry_hbond_refined	0.182
r_symmetry_vdw_refined	0.171
r_xyhbond_nbd_refined	0.15
r_chiral_restr	0.088
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
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