7CUV

Crystal structure of a novel alpha/beta hydrolase 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	2019-10-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	52.010, 69.541, 74.853
Unit cell angles	90.00, 102.40, 90.00

Refinement procedure

Resolution	23.000 - 1.450
R-factor	0.1603
Rwork	0.159
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zrq
Data reduction software	HKL-3000
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	1.500
High resolution limit [Å]	1.450	3.120	1.450
Rmerge	0.172	0.123	0.463
Rmeas	0.185	0.132	0.528
Rpim	0.065	0.047	0.249
Total number of observations	605037
Number of reflections	89271	8996	8550
<I/σ(I)>	8.3
Completeness [%]	96.9	95.9	93.5
Redundancy	6.8	7.3	3.8
CC(1/2)		0.987	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	MPD, PEG1500, NaAc