4XBT

Crystal Structure of the L74F/M78F/L103V/L114V/I116V/F139V/L147V mutant of LEH complexed with (S,S)-cyclohexanediol

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	2014-12-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	49.743, 66.455, 91.549
Unit cell angles	90.00, 90.01, 90.00

Refinement procedure

Resolution	33.681 - 1.700
R-factor	0.1584
Rwork	0.156
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nu3
RMSD bond length	0.006
RMSD bond angle	1.214
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	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.074	0.040	0.557
Rmeas	0.084	0.045	0.631
Rpim	0.039	0.020	0.292
Total number of observations	285740
Number of reflections	64002
<I/σ(I)>	12.1
Completeness [%]	97.3	99.6	95.5
Redundancy	4.5	4.6	4.4
CC(1/2)		0.998	0.803

Crystallization Conditions

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