2J47

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		0.6M SODIUM ACETATE,13% (V/V) PEG3500, 0.1M MES PH6.0, 10% (V/V) GLYCEROL, pH 6.00

Crystal Properties
Matthews coefficient	Solvent content
2.4	49

Symmetry
Space Group	C 1 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	ADSC CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.97	50	100	0.08	17	4.5		53713

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	1.97	2.04	99		0.49	3	4.4

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 2CHO	1.98	92.85	53713	2870	99.4	0.193	0.192	0.229	RANDOM	26.14

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]
-0.02		-1.38	-0.37		-0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.937
r_dihedral_angle_4_deg	16.969
r_dihedral_angle_3_deg	13.941
r_dihedral_angle_1_deg	8.587
r_scangle_it	3.955
r_scbond_it	2.632
r_mcangle_it	1.608
r_angle_refined_deg	1.482
r_mcbond_it	1.03
r_nbtor_refined	0.307

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.937
r_dihedral_angle_4_deg	16.969
r_dihedral_angle_3_deg	13.941
r_dihedral_angle_1_deg	8.587
r_scangle_it	3.955
r_scbond_it	2.632
r_mcangle_it	1.608
r_angle_refined_deg	1.482
r_mcbond_it	1.03
r_nbtor_refined	0.307
r_nbd_refined	0.205
r_symmetry_vdw_refined	0.192
r_xyhbond_nbd_refined	0.149
r_symmetry_hbond_refined	0.138
r_chiral_restr	0.101
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
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