4C2H

Crystal structure of the CtpB(V118Y) mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Spacegroup name	P 1
Unit cell lengths	54.112, 70.856, 77.343
Unit cell angles	63.62, 76.84, 76.45

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.2049
Rwork	0.205
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c2c
RMSD bond length	0.007
RMSD bond angle	1.270
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.100	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.100	0.510
Number of reflections	67539
<I/σ(I)>	8.3	1.8
Completeness [%]	93.9	84.6
Redundancy	2.8	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				15% 2-METHYL-2,4-PENTANEDIOL, 5% PEG 4000, 0.1M IMIDAZOLE PH 8.0