7DBI

Crystal structure of the peroxisomal acyl-CoA hydrolase MpaH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2019-12-07
Detector	SIEMENS-NICOLET
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	64.921, 93.260, 161.275
Unit cell angles	90.00, 95.12, 90.00

Refinement procedure

Resolution	46.630 - 1.990
R-factor	0.1696
Rwork	0.168
R-free	0.19370
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.597
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.630	46.630	2.020
High resolution limit [Å]	1.990	10.890	1.990
Rmerge	0.094	0.084	0.303
Rmeas	0.133	0.119	0.428
Rpim	0.094	0.084	0.303
Total number of observations	256693	1560	12610
Number of reflections	130308	843	6367
<I/σ(I)>	11.9	32.1	2.7
Completeness [%]	99.1	98.6	97.4
Redundancy	2	1.9	2
CC(1/2)	0.987	0.981	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	Imidazole, Calcium acetate, PEG 8000