7YKQ

Crystal structure of a novel alpha/beta hydrolase mutant from thermomonospora curvata in apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	87.251, 63.593, 91.537
Unit cell angles	90.00, 97.80, 90.00

Refinement procedure

Resolution	45.340 - 2.360
R-factor	0.2103
Rwork	0.208
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jfr
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.360	5.080	2.360
Rmerge	0.309	0.161	1.194
Rmeas	0.322	0.168	1.268
Rpim	0.092	0.048	0.420
Number of reflections	40804	4205	4039
<I/σ(I)>	3.2
Completeness [%]	100.0	100	100
Redundancy	12	12.8	8.2
CC(1/2)	0.957	0.973	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	20% PEG 8000, 0.1M HEPES pH 7.5, 10% glycerol