7KYE

Structure of a GNAT superfamily PA3944 acetyltransferase in complex with CHES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	43.208, 44.075, 97.313
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.690 - 1.930
R-factor	0.1753
Rwork	0.173
R-free	0.21590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6edd
RMSD bond length	0.002
RMSD bond angle	1.158
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.960
High resolution limit [Å]	1.930	5.240	1.930
Rmerge	0.136	0.066	0.512
Rmeas	0.147	0.072	0.581
Rpim	0.054	0.028	0.266
Total number of observations	84478
Number of reflections	13814	825	554
<I/σ(I)>	7.9
Completeness [%]	94.9	99.3	78.7
Redundancy	6.1	6.6	3.7
CC(1/2)		0.997	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	288	0.2 uL of 20 mg/mL protein incubated with 2.5 mM CoA was mixed with 0.2 uL of the well condition (20%w/v PEG 8K, 100mM CHES pH=9.5 (Emerald - Wizard Full (I & II) #1) and equilibrated against well solution in 96 Well 3 drop Crystallization Plate (Swissci).