7YKO

Crystal structure of a novel alpha/beta hydrolase mutant from thermomonospora curvata in complex with pentane-1,5-diol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	45.660, 71.600, 143.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.320 - 1.150
R-factor	0.17
Rwork	0.169
R-free	0.18000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jfr
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.320	1.220
High resolution limit [Å]	1.150	1.150
Rmerge	0.098	0.722
Number of reflections	83333	12721
<I/σ(I)>	15.22	2.7
Completeness [%]	99.1	94.8
Redundancy	11.84	10.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	MPD, PEG 1500, NaAc