3WX7

Crystal structure of COD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	61.819, 104.106, 140.378
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.806 - 1.349
R-factor	0.175
Rwork	0.174
R-free	0.19760
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.082
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.370
High resolution limit [Å]	1.349	3.660	1.350
Rmerge	0.049	0.031	0.211
Number of reflections	195977
<I/σ(I)>	17.8
Completeness [%]	98.5	98.4	89.5
Redundancy	5.5	6.9	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.1M Tris-HCl, 10% PEG8K, 0.2M MgCl2, pH 7.0, vapor diffusion, hanging drop, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.1M Tris-HCl, 10% PEG8K, 0.2M MgCl2, pH 7.0, vapor diffusion, hanging drop, temperature 298K