Experiment: 2CER

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		11-14% PEG4K, 0.1 M SODIUM ACETATE, 0.2 M AMMONIUM ACETATE, 10-13 MG/ML PROTEIN, 25% ETHYLENE GLYCOL, pH 4.60

Crystal Properties
Matthews coefficient	Solvent content
3.4	63

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	CCD	MARRESEARCH	MIRRORS	2004-07-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14		ESRF	BM14

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	2.3	30	98.3	0.11	11.52	6.1		68632

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	2.3	2.38	93.9		0.45	3.48	5.7

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 1UWQ	2.29	145.86	62600	3321	93.9	0.193	0.191	0.246	RANDOM	41.77

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]
-2.12	-1.06		-2.12		3.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.426
r_dihedral_angle_4_deg	19.485
r_dihedral_angle_3_deg	16.466
r_dihedral_angle_1_deg	6.316
r_scangle_it	2.393
r_scbond_it	1.599
r_angle_refined_deg	1.39
r_mcangle_it	1.148
r_mcbond_it	0.663
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.426
r_dihedral_angle_4_deg	19.485
r_dihedral_angle_3_deg	16.466
r_dihedral_angle_1_deg	6.316
r_scangle_it	2.393
r_scbond_it	1.599
r_angle_refined_deg	1.39
r_mcangle_it	1.148
r_mcbond_it	0.663
r_nbtor_refined	0.308
r_nbd_refined	0.201
r_symmetry_hbond_refined	0.176
r_symmetry_vdw_refined	0.157
r_xyhbond_nbd_refined	0.143
r_chiral_restr	0.098
r_bond_refined_d	0.013
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