7CW4

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	2020-04-24
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	144.346, 54.376, 108.508
Unit cell angles	90.00, 109.20, 90.00

Refinement procedure

Resolution	50.000 - 1.560
R-factor	0.1584
Rwork	0.157
R-free	0.18590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lp7
RMSD bond length	0.013
RMSD bond angle	1.799
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]	102.470	50.000	1.590
High resolution limit [Å]	1.560	4.230	1.560
Rmerge	0.069	0.042	0.336
Rmeas	0.076	0.046	0.388
Rpim	0.031	0.018	0.189
Number of reflections	110441	5839	5296
<I/σ(I)>	11.3
Completeness [%]	97.6	99.5	94.3
Redundancy	5.1	6.6	3.7
CC(1/2)		0.998	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	16% (w/v) PEG3350, 0.18 M Magnesium sulfate heptahydrate