Experiment: 2IZT

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		0.05 M CACL2, 20% PEG6000, 10% ETHYLENE GLYCOL, 0.10 M TRIS PH=8.0, pH 8.00

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		2006-04-10	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	2	32.7	93	0.09	10.9	4.3		26655

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	2.1	87.6		0.36	2.4	2.5

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 2CHL	2	29.35	24862	1333	91.7	0.225	0.222	0.277	RANDOM	10.38

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]
-0.06	-0.03		-0.06		0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.143
r_dihedral_angle_4_deg	16.595
r_dihedral_angle_3_deg	15.704
r_dihedral_angle_1_deg	7.142
r_scangle_it	6.39
r_scbond_it	5.131
r_mcangle_it	3.042
r_mcbond_it	2.15
r_angle_refined_deg	1.527
r_angle_other_deg	0.981

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.143
r_dihedral_angle_4_deg	16.595
r_dihedral_angle_3_deg	15.704
r_dihedral_angle_1_deg	7.142
r_scangle_it	6.39
r_scbond_it	5.131
r_mcangle_it	3.042
r_mcbond_it	2.15
r_angle_refined_deg	1.527
r_angle_other_deg	0.981
r_symmetry_vdw_other	0.249
r_nbd_other	0.207
r_symmetry_hbond_refined	0.2
r_nbd_refined	0.199
r_nbtor_refined	0.189
r_xyhbond_nbd_refined	0.189
r_symmetry_vdw_refined	0.158
r_nbtor_other	0.089
r_chiral_restr	0.084
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_gen_planes_other	0.007
r_bond_other_d	0.002
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