4XPK

The crystal structure of Campylobacter jejuni N-acetyltransferase PseH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9796
Spacegroup name	P 21 21 2
Unit cell lengths	42.558, 111.033, 41.045
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.950
R-factor	0.1989
Rwork	0.197
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jjx
RMSD bond length	0.016
RMSD bond angle	1.555
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.066	0.041	0.421
Rmeas	0.073	0.045	0.464
Rpim	0.031	0.019	0.191
Total number of observations	79770
Number of reflections	14574
<I/σ(I)>	23.2
Completeness [%]	98.3	97.6	99.5
Redundancy	5.5	5.1	5.6
CC(1/2)		0.999	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	291	22-24% PEG MME 550, 4mM reduced glutathione, 4mM oxidized glutathione, 0.1M phosphate-citrate