Experiment: 2UZ6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2C9T	PDB ENTRY 2C9T

Crystal Properties
Matthews coefficient	Solvent content
2.8	56

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100				2006-04-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2		ESRF	ID23-2

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	67.42	95.9	0.14	4.6	3.82		102052		2

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	95.2		0.66	1	3.83

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 2C9T	2.4	67.42	109745	5836	95.9	0.237	0.236	0.252	RANDOM	29.17

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]
5.64	-2.75	-0.12	-1.07	-0.49	-2.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.378
r_dihedral_angle_4_deg	17.649
r_dihedral_angle_3_deg	14.486
r_dihedral_angle_1_deg	3.844
r_angle_refined_deg	1.643
r_scangle_it	1.36
r_mcangle_it	0.979
r_scbond_it	0.944
r_mcbond_it	0.612
r_nbtor_refined	0.317

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.378
r_dihedral_angle_4_deg	17.649
r_dihedral_angle_3_deg	14.486
r_dihedral_angle_1_deg	3.844
r_angle_refined_deg	1.643
r_scangle_it	1.36
r_mcangle_it	0.979
r_scbond_it	0.944
r_mcbond_it	0.612
r_nbtor_refined	0.317
r_nbd_refined	0.236
r_symmetry_vdw_refined	0.206
r_xyhbond_nbd_refined	0.171
r_symmetry_hbond_refined	0.168
r_chiral_restr	0.115
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
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_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