4XDV

Crystal Structure of the L74F/M78V/I80V/L114F mutant of LEH complexed with 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	2014-10-25
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	104.699, 61.161, 119.552
Unit cell angles	90.00, 90.15, 90.00

Refinement procedure

Resolution	33.524 - 2.250
R-factor	0.2242
Rwork	0.221
R-free	0.28150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.090
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	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.114	0.057	0.703
Rmeas	0.127	0.064	0.783
Rpim	0.055	0.027	0.338
Total number of observations	376437
Number of reflections	70793
<I/σ(I)>	11.6
Completeness [%]	97.6	97.4	97.2
Redundancy	5.3	5.5	5.1
CC(1/2)		0.996	0.762

Crystallization Conditions

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