4XDW

Crystal Structure of the L74F/M78V/I80V/L114F mutant of LEH

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	2014-11-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	104.267, 60.901, 119.050
Unit cell angles	90.00, 90.57, 90.00

Refinement procedure

Resolution	31.752 - 2.050
R-factor	0.2039
Rwork	0.202
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nu3
RMSD bond length	0.008
RMSD bond angle	1.128
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	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.118	0.064	0.845
Rmeas	0.132	0.072	0.934
Rpim	0.057	0.031	0.389
Total number of observations	496602
Number of reflections	92155
<I/σ(I)>	10.1
Completeness [%]	97.5	97.3	99.6
Redundancy	5.4	5.4	5.4
CC(1/2)		0.996	0.707

Crystallization Conditions

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