7W1K

Crystal structure of carboxylesterase from Thermobifida fusca

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	45.277, 112.961, 54.780
Unit cell angles	90.00, 106.04, 90.00

Refinement procedure

Resolution	24.890 - 1.390
R-factor	0.168
Rwork	0.167
R-free	0.18430
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	1.450
High resolution limit [Å]	1.390	3.010	1.400
Rmerge	0.063	0.040	0.563
Rmeas	0.068	0.044	0.611
Rpim	0.026	0.016	0.235
Number of reflections	103778	10521	10365
<I/σ(I)>	6
Completeness [%]	99.4	99.6	99.5
Redundancy	6.6	7	6.5
CC(1/2)		0.998	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	25% w/v Poly(acrylic acid sodium salt) 5100 0.02 M MgCl2 0.1 M HEPES pH 7.5, 10% glycerol