4XBY

Crystal Structure of the L74F/M78V/I80V/L114F mutant of LEH complexed with cyclopentene oxide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-11-24
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	104.254, 60.677, 118.759
Unit cell angles	90.00, 90.53, 90.00

Refinement procedure

Resolution	29.870 - 2.300
R-factor	0.2138
Rwork	0.211
R-free	0.26890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nu3
RMSD bond length	0.008
RMSD bond angle	1.092
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.144	0.072	0.781
Rmeas	0.163	0.082	0.882
Rpim	0.075	0.038	0.400
Total number of observations	276030
Number of reflections	63084
<I/σ(I)>	8.5
Completeness [%]	95.0	90.7	99.3
Redundancy	4.4	4.4	4.4
CC(1/2)		0.990	0.676

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	1.4 M citrate sodium