Experiment: 2CEO

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1YXA	PDB ENTRY 1YXA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.4		10MM TRIS-HCL, 50MM NACL, 1MM EDTA PH 7.4, 20% PEG 3350, 0.2M NAF, 5% GLYCEROL

Crystal Properties
Matthews coefficient	Solvent content
2.27	46

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC CCD	MIRRORS	2005-11-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX14.2		SRS	PX14.2

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	2.8	30.14	93.6	0.2	9.65	13.8		19138		-5	38.1

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	2.8	2.95	64.8		0.5	2.24

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 1YXA	2.8	30.14	18166	972	93.6	0.237	0.235	0.283	RANDOM	8.19

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]
-3.34			5.53		-2.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.114
r_dihedral_angle_3_deg	16.015
r_dihedral_angle_4_deg	10.059
r_dihedral_angle_1_deg	5.78
r_mcangle_it	2.372
r_scangle_it	2.168
r_mcbond_it	1.441
r_scbond_it	1.429
r_angle_refined_deg	1.011
r_nbtor_refined	0.298

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.114
r_dihedral_angle_3_deg	16.015
r_dihedral_angle_4_deg	10.059
r_dihedral_angle_1_deg	5.78
r_mcangle_it	2.372
r_scangle_it	2.168
r_mcbond_it	1.441
r_scbond_it	1.429
r_angle_refined_deg	1.011
r_nbtor_refined	0.298
r_symmetry_vdw_refined	0.267
r_symmetry_hbond_refined	0.259
r_nbd_refined	0.184
r_xyhbond_nbd_refined	0.129
r_chiral_restr	0.068
r_bond_refined_d	0.007
r_gen_planes_refined	0.002
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