5LNJ

XenA - reduced - 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	2015-05-15
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	I 2 2 2
Unit cell lengths	57.620, 83.460, 156.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.043 - 1.160
R-factor	0.1274
Rwork	0.127
R-free	0.14520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l5l
RMSD bond length	0.009
RMSD bond angle	1.372
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]	27.043		1.190
High resolution limit [Å]	1.160	5.190	1.160
Rmerge	0.051	0.035	0.586
Number of reflections	129888
<I/σ(I)>	12.73	34.23	2.36
Completeness [%]	99.5	97.6	99.7
Redundancy	3.6

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 pH 7.5