6X7Q

Chloramphenicol acetyltransferase type III in complex with chloramphenicol and acetyl-oxa(dethia)-CoA

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]	80
Detector technology	CCD
Collection date	2019-04-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 42 21 2
Unit cell lengths	106.918, 106.918, 126.596
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.330 - 1.680
R-factor	0.1612
Rwork	0.159
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cla
RMSD bond length	0.010
RMSD bond angle	1.677
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.740
High resolution limit [Å]	1.680	1.680
Rmerge	0.147	1.261
Rmeas	0.152	1.308
Rpim	0.040	0.343
Number of reflections	84122	8292
<I/σ(I)>	23.5	1.9
Completeness [%]	100.0	100
Redundancy	14.5	14.3
CC(1/2)	0.998	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	100 mM magnesium chloride, 100 mM sodium citrate:citric acid, pH 5.5, 46% PEG400