5VDB

Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with bisubstrate analog 3

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	57.335, 76.121, 39.149
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.800 - 1.400
R-factor	0.1464
Rwork	0.145
R-free	0.17040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l8a
RMSD bond length	0.008
RMSD bond angle	1.231
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	HKL-3000
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.053	0.033	0.800
Rmeas	0.057	0.036	0.867
Rpim	0.022	0.014	0.330
Total number of observations	237096
Number of reflections	34368
<I/σ(I)>	9.8
Completeness [%]	99.9	99.1	100
Redundancy	6.9	6.3	6.8
CC(1/2)		0.997	0.777

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