4M99

Acetyltransferase domain of PglB from Neisseria gonorrhoeae FA1090 in complex with acetyl coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-04-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978
Spacegroup name	P 43 21 2
Unit cell lengths	97.660, 97.660, 173.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.181 - 2.600
Rwork	0.202
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bsw
RMSD bond length	0.007
RMSD bond angle	1.210
Data reduction software	MOSFLM (3.3.20)
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.955	86.955	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.056	0.508
Total number of observations		19812	87305
Number of reflections	26704
<I/σ(I)>	19	10.2	1.5
Completeness [%]	100.0	99.9	100
Redundancy	23.2	20.2	22.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.1 M BIS-TRIS , 3.0 M NaCl, 10 mM AcCoA, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K