4XBX

Crystal Structure of the L74F/M78F/L103V/L114V/I116V/F139V/L147V mutant of LEH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	49.756, 91.575, 66.355
Unit cell angles	90.00, 90.17, 90.00

Refinement procedure

Resolution	49.756 - 1.530
R-factor	0.1483
Rwork	0.147
R-free	0.17450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nu3
RMSD bond length	0.006
RMSD bond angle	1.094
Data reduction 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	1.580
High resolution limit [Å]	1.530	3.300	1.530
Rmerge	0.071	0.052	0.147
Rmeas	0.078	0.058	0.162
Rpim	0.032	0.024	0.067
Total number of observations	494325
Number of reflections	89376
<I/σ(I)>	19.2
Completeness [%]	99.8	98.4	100
Redundancy	5.5	5.4	5.5
CC(1/2)		0.997	0.988

Crystallization Conditions

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