Experiment: 2CHL

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2C47	PDB ENTRY 2C47

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				1.0 M LI2SO4, 0.5 M TMAO

Crystal Properties
Matthews coefficient	Solvent content
2.5	51

Symmetry
Space Group	P 31 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	IMAGE PLATE	RIGAKU IMAGE PLATE		2006-02-25	M	SINGLE WAVELENGTH

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

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	1.95	32.51	98.2	0.1	14.49	8.7		29588

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	1.95	2.05	88.5		0.51	1.7	3.82

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB ENTRY 2C47	1.95	50	28033	1490	98.2	0.186	0.183	0.234	RANDOM	19.57

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]
0.54	0.27		0.54		-0.8

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.959
r_dihedral_angle_4_deg	19.43
r_dihedral_angle_3_deg	14.532
r_scangle_it	9.155
r_scbond_it	7.734
r_dihedral_angle_1_deg	7.109
r_mcangle_it	4.843
r_mcbond_it	3.914
r_angle_refined_deg	1.597
r_angle_other_deg	0.968

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.959
r_dihedral_angle_4_deg	19.43
r_dihedral_angle_3_deg	14.532
r_scangle_it	9.155
r_scbond_it	7.734
r_dihedral_angle_1_deg	7.109
r_mcangle_it	4.843
r_mcbond_it	3.914
r_angle_refined_deg	1.597
r_angle_other_deg	0.968
r_symmetry_vdw_other	0.258
r_nbd_other	0.204
r_nbtor_refined	0.187
r_xyhbond_nbd_refined	0.187
r_nbd_refined	0.186
r_symmetry_hbond_refined	0.173
r_symmetry_vdw_refined	0.155
r_nbtor_other	0.088
r_chiral_restr	0.085
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
r_bond_other_d	0.002
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded