4XPL

The crystal structure of Campylobacter jejuni N-acetyltransferase PseH in complex with acetyl coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-13
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97933
Spacegroup name	P 21 21 2
Unit cell lengths	42.421, 110.495, 40.785
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.950
R-factor	0.1898
Rwork	0.188
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xpk
RMSD bond length	0.014
RMSD bond angle	1.487
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	0.078	0.047	0.463
Total number of observations	87513
Number of reflections	14434
<I/σ(I)>	12.5
Completeness [%]	98.2	99.6	98.5
Redundancy	6.1	6.2	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	291	28% PEG 300, 10mM beta-mercaptoethanol, 0.1M phosphate-citrate, 10mM acetyl coenzyme A