5VD6

Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with bisubstrate analog 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 21 21 2
Unit cell lengths	57.088, 76.151, 38.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.680 - 1.200
R-factor	0.1339
Rwork	0.132
R-free	0.16320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l8a
RMSD bond length	0.010
RMSD bond angle	1.482
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.220
High resolution limit [Å]	1.200	3.260	1.200
Rmerge	0.067	0.053	0.644
Rmeas	0.074	0.059	0.712
Rpim	0.030	0.024	0.297
Total number of observations	325622
Number of reflections	53381
<I/σ(I)>	9.9
Completeness [%]	99.0	97.5	97.8
Redundancy	6.1	5.3	5.5
CC(1/2)		0.995	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	289	2M ammonium sulfate, 0.1M Bis Tris pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K