7E31

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

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 PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	55.343, 94.865, 105.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.500 - 1.380
R-factor	0.1653
Rwork	0.165
R-free	0.17520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zrq
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.430
High resolution limit [Å]	1.380	2.970	1.380
Rmerge	0.052	0.042	0.459
Rmeas	0.056	0.045	0.524
Rpim	0.019	0.016	0.249
Total number of observations	862668
Number of reflections	114533	11924	11316
<I/σ(I)>	18.4
Completeness [%]	100.0	99.7	100
Redundancy	7.5	8.6	4.3
CC(1/2)		0.998	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	MPD, PEG1 500, NaAc