4GXM

OYE1-W116L in complex with aromatic product of R-carvone dismutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X26C
Synchrotron site	NSLS
Beamline	X26C
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-26
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	141.120, 141.120, 42.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.227 - 1.362
R-factor	0.1108
Rwork	0.108
R-free	0.13650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gbu
RMSD bond length	0.010
RMSD bond angle	1.442
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.380
High resolution limit [Å]	1.350	1.360
Number of reflections	87102
<I/σ(I)>	60.1	3.68
Completeness [%]	99.9	56.4
Redundancy	16.5	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	277	0.2M MgCl2, 0.1M Hepes, 35%PEG400, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 277K