7CZ3

Crystal strcuture of Acyl-CoA thioesterase 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]	293
Detector technology	CCD
Collection date	2020-05-23
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 31
Unit cell lengths	78.685, 78.685, 215.634
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.810 - 2.900
R-factor	0.1918
Rwork	0.187
R-free	0.27640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y7u
RMSD bond length	0.008
RMSD bond angle	1.737
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.890	7.860	2.900
Rmerge	0.083	0.052	0.367
Rmeas	0.095	0.063	0.415
Rpim	0.046	0.035	0.189
Number of reflections	30899	1226	1541
<I/σ(I)>	17.3
Completeness [%]	92.4	72.7	93.1
Redundancy	3.7	3	4
CC(1/2)		0.991	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	Sodium phosphate monobasic monohydrate, Potassium phosphate dibasic