2QCH

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	295	pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.2

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	IMAGE PLATE	MAR scanner 345 mm plate		2006-08-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	1.5419

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.95	40	92.1	0.101	10.3	3.1		37157

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.95	2	65.4		0.382	2.6	2.6	2610

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.95	40	35268	1868	91.93	0.22305	0.22061	0.26819	RANDOM	24.961

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]
1.47		3.6	-2.27		3.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.054
r_dihedral_angle_4_deg	16.924
r_dihedral_angle_3_deg	16.206
r_dihedral_angle_1_deg	6.04
r_scangle_it	2.039
r_angle_refined_deg	1.251
r_scbond_it	1.237
r_mcangle_it	0.902
r_angle_other_deg	0.897
r_mcbond_it	0.508

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.054
r_dihedral_angle_4_deg	16.924
r_dihedral_angle_3_deg	16.206
r_dihedral_angle_1_deg	6.04
r_scangle_it	2.039
r_angle_refined_deg	1.251
r_scbond_it	1.237
r_mcangle_it	0.902
r_angle_other_deg	0.897
r_mcbond_it	0.508
r_symmetry_vdw_other	0.251
r_nbd_refined	0.205
r_symmetry_hbond_refined	0.197
r_nbd_other	0.193
r_nbtor_refined	0.173
r_symmetry_vdw_refined	0.17
r_xyhbond_nbd_refined	0.167
r_mcbond_other	0.095
r_nbtor_other	0.084
r_chiral_restr	0.065
r_bond_refined_d	0.009
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