4ZBG

Crystal Structure of a GNAT family Acetyltransferase from Brucella melitensis in complex with Acetyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	29.810, 57.110, 44.060
Unit cell angles	90.00, 96.53, 90.00

Refinement procedure

Resolution	26.291 - 1.250
R-factor	0.1429
Rwork	0.142
R-free	0.16300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rs2
RMSD bond length	0.006
RMSD bond angle	1.204
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	5.590	1.280
High resolution limit [Å]	1.250	3.950	1.250
Rmerge	0.040	0.025	0.260
Rmeas	0.045	0.028	0.300
Total number of observations	218334
Number of reflections	40267	858	2682
<I/σ(I)>	23.66	54.46	4.82
Completeness [%]	99.1	99.9	90.8
Redundancy	5.4		4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	BrabA.17468.b.B1.PS02320 at 10.4mg/ml, mixed with 4mM acetyl-CoA, then 1:1 with MCSG1(c12): 0.1M Bis-Tris:HCl, pH=6.5, 25% PEG-3350, cryo-protected with 20% ethylene glycol