7W1L

Crystal structure of carboxylesterase mutant from Thermobifida fusca with C8X

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
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	44.542, 109.934, 53.214
Unit cell angles	90.00, 106.27, 90.00

Refinement procedure

Resolution	25.000 - 2.440
R-factor	0.1653
Rwork	0.162
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ogt
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.520
High resolution limit [Å]	2.430	5.220	2.430
Rmerge	0.181	0.092	0.558
Rmeas	0.195	0.100	0.601
Rpim	0.072	0.038	0.222
Total number of observations	130648
Number of reflections	18029	1837	1787
<I/σ(I)>	4
Completeness [%]	99.7	99.4	99.9
Redundancy	7.2	6.8	7.1
CC(1/2)		0.993	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	1.0 M sodium citrate, 0.1 M Imidazole pH 8.0