7CW5

Acetyl-CoA acetyltransferase from Bacillus cereus ATCC 14579

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2020-07-17
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	204.485, 54.006, 70.185
Unit cell angles	90.00, 106.67, 90.00

Refinement procedure

Resolution	29.290 - 2.000
R-factor	0.1713
Rwork	0.169
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lp7
RMSD bond length	0.010
RMSD bond angle	1.621
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	1.990	5.430	2.000
Rmerge	0.084	0.060	0.266
Rmeas	0.100	0.073	0.317
Rpim	0.053	0.040	0.170
Number of reflections	49250	2480	2349
<I/σ(I)>	20.2
Completeness [%]	97.8	94.5	94.8
Redundancy	3.5	3.2	3.1
CC(1/2)		0.988	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	18% (w/v) PEG3350, 0.2 M Sodium citrate tribasic dihydrate pH 6.5