7E30

Crystal structure of a novel alpha/beta hydrolase in apo form in complex with citrate

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	55.974, 97.086, 99.112
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.550 - 1.560
R-factor	0.1504
Rwork	0.149
R-free	0.17120
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)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.620
High resolution limit [Å]	1.560	3.360	1.560
Rmerge	0.076	0.064	0.400
Rmeas	0.084	0.071	0.484
Rpim	0.036	0.029	0.266
Total number of observations	384676
Number of reflections	77551	8134	7586
<I/σ(I)>	17.1
Completeness [%]	99.9	99.8	99.6
Redundancy	5	5.5	3.2
CC(1/2)		0.995	0.838

Crystallization Conditions

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