4YNC

OYE1 W116A COMPLEXED WITH (Z)-METHYL-3-CYANO-3-PHENYLACRYLATE IN A NON PRODUCTIVE BINDING MODE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-30
Detector	ADSC QUANTUM 270
Wavelength(s)	0.95000
Spacegroup name	P 43 21 2
Unit cell lengths	141.503, 141.503, 42.868
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.751 - 1.498
R-factor	0.1559
Rwork	0.155
R-free	0.17250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gbu
RMSD bond length	0.006
RMSD bond angle	1.105
Data reduction software	DENZO (HKLSuite 0.95)
Data scaling software	SCALEPACK (HKLSuite 0.95)
Phasing software	PHENIX (1.9-1692)
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.750	1.551
High resolution limit [Å]	1.498	1.498
Rmerge	0.087	0.777
Number of reflections	70253
<I/σ(I)>	29.05	4.65
Completeness [%]	99.8	99.39
Redundancy	14.7	13.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	277	0.2M MgCl2, 0.1M NaHEPES, 35% PEG 400