4H4I

OYE1-W116V complexed with the dismutation product of (S)-carvone

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	2011-08-15
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	141.004, 141.004, 42.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.552 - 1.250
R-factor	0.1257
Rwork	0.123
R-free	0.14590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rnd
RMSD bond length	0.010
RMSD bond angle	1.467
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.600	1.290
High resolution limit [Å]	1.250	1.250
Rmerge	0.080	0.916
Number of reflections	119164
<I/σ(I)>	19.58	3.07
Completeness [%]	100.0	99.95
Redundancy	10.2	9.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	277	0.2M MgCl2, 35%PEG400, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 277K