Experiment: 2O2T

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.5% Jeffamine 2001, 1.1M Sodium Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.26	55.38

Symmetry
Space Group	C 1 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	MARMOSAIC 225 mm CCD		2006-10-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.7	29.78	99.8	0.078	0.0835		3.6	8048	8029

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.7	2.8	99.4		0.5129	0.545	1.93	3.5	823

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.7	29.78	8029	7639	390	99.86	0.22681	0.22361	0.29131	RANDOM	24.951

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]
5.67		0.24	0.26		-5.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.494
r_dihedral_angle_3_deg	17.449
r_dihedral_angle_4_deg	13.653
r_dihedral_angle_1_deg	5.884
r_scangle_it	1.664
r_angle_refined_deg	1.25
r_scbond_it	1.004
r_angle_other_deg	0.88
r_mcangle_it	0.503
r_mcbond_it	0.334

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.494
r_dihedral_angle_3_deg	17.449
r_dihedral_angle_4_deg	13.653
r_dihedral_angle_1_deg	5.884
r_scangle_it	1.664
r_angle_refined_deg	1.25
r_scbond_it	1.004
r_angle_other_deg	0.88
r_mcangle_it	0.503
r_mcbond_it	0.334
r_symmetry_hbond_refined	0.293
r_nbd_refined	0.214
r_nbd_other	0.192
r_nbtor_refined	0.179
r_xyhbond_nbd_refined	0.155
r_symmetry_vdw_other	0.151
r_mcbond_other	0.117
r_symmetry_vdw_refined	0.111
r_nbtor_other	0.085
r_chiral_restr	0.073
r_bond_refined_d	0.011
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded