9JUX

Crystal structure of hyperthermostable carboxylesterase from Anoxybacillus geothermalis D9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	293.15
Detector technology	PIXEL
Collection date	2023-05-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	58.970, 111.628, 114.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.480 - 1.670
Rwork	0.168
R-free	0.22530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.252
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.480	47.480
High resolution limit [Å]	1.667	1.670
Rmerge	0.019
Rmeas	0.027
Rpim	0.019
Number of reflections	88855	88855
<I/σ(I)>	16.2
Completeness [%]	99.6	99.58
Redundancy	2
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION		293.15	0.2M Sodium acetate trihydrate, 0.1M Sodium cacodylate trihydrate pH6.5, 30% w/v Polyethylene glycol 8,000