7SPN

Crystal structure of IS11, a thermophilic esterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	50.216, 103.359, 94.857
Unit cell angles	90.00, 103.48, 90.00

Refinement procedure

Resolution	45.090 - 2.920
R-factor	0.2029
Rwork	0.197
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2-generated model
RMSD bond length	0.002
RMSD bond angle	0.534
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.970
High resolution limit [Å]	2.920	2.920
Rmerge	0.115	0.831
Rpim	0.069	0.528
Number of reflections	20309	1004
<I/σ(I)>	11.95	1.1
Completeness [%]	98.4	97.6
Redundancy	3.6	3.2
CC(1/2)	0.998	0.572

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	298	0.1 M citric acid pH 3.5, 19% PEG3350, Cryoprotectant paratone