5LNI

XenA - oxidized - Y183F variant in complex with 7-hydroxycoumarin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-03
Detector	RAYONIX MX-225
Wavelength(s)	0.9180
Spacegroup name	I 2 2 2
Unit cell lengths	57.760, 83.410, 156.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.372 - 1.133
R-factor	0.1185
Rwork	0.118
R-free	0.14050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l5l
RMSD bond length	0.010
RMSD bond angle	1.395
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000		1.160
High resolution limit [Å]	1.130	5.070	1.130
Rmerge	0.058	0.042	0.423
Number of reflections	135813
<I/σ(I)>	13.64	43.32	3.08
Completeness [%]	96.9	98.3	90.4
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	1.4 M ammonium sulfate, 0.1 M HEPES/NaOH pH7.5