7EQI

ChlB3 [Aceyltransferase]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	293.15
Detector technology	PIXEL
Collection date	2018-10-12
Detector	DECTRIS MYTHEN2 R 1K
Wavelength(s)	0.9390
Spacegroup name	P 21 21 21
Unit cell lengths	99.473, 186.583, 189.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 3.100
R-factor	0.22773
Rwork	0.226
R-free	0.25604
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xsa
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.150
High resolution limit [Å]	3.100	8.400	3.100
Rmerge	0.115	0.082	0.589
Rmeas	0.126	0.090	0.645
Rpim	0.051	0.037	0.261
Total number of observations	442810
Number of reflections	74294	3837	3645
<I/σ(I)>	7.2
Completeness [%]	99.5	96.8	99.9
Redundancy	6	5.5	5.9
CC(1/2)		0.990	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.1 M HEPS pH 7.0, 1.4 M sodium acetate-trihydrate