6JVU

Crystal structure of Klebsiella pneumoniae CysE in complex with L-cysteine

Experimental procedure

Experimental method	LAUE
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-15
Detector	MAR CCD 130 mm
Wavelength(s)	0.9785
Spacegroup name	P 1 21 1
Unit cell lengths	68.770, 110.750, 101.790
Unit cell angles	90.00, 96.62, 90.00

Refinement procedure

Resolution	101.110 - 2.800
R-factor	0.2244
Rwork	0.223
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t3d
RMSD bond length	0.016
RMSD bond angle	1.789
Data reduction software	MOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	110.750	74.672	2.950
High resolution limit [Å]	2.800	8.800	2.800
Rmerge	0.067	0.042	0.964
Rmeas	0.072	0.046	1.032
Rpim	0.026	0.018	0.368
Number of reflections	37156	1218	5376
<I/σ(I)>	16.5	11.9	0.8
Completeness [%]	99.3	98.7	99
Redundancy	7.8	7.3	7.8
CC(1/2)	0.999		0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	25% v/v ethylene glycol+ 3% w/v trimethylamine N-oxide dihydrate