37CB

Crystal Structure of Thermomyces lanuginosa Lipase with acyl intermediate: space group I222

Replaces:  6OR3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	173
Detector technology	PIXEL
Collection date	2019-12-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	69.865, 85.268, 86.741
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.810 - 1.450
R-factor	0.1641
Rwork	0.161
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.253
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.000	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.334	3.600
Rmeas	0.337	3.700
Rpim	0.390	0.580
Number of reflections	46198	2213
<I/σ(I)>	10.4	0.6
Completeness [%]	99.9	97.8
Redundancy	62.8	38.7
CC(1/2)	0.997	0.290

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	Crystallized by sitting drop vapor diffusion with reservoirs of 0.6 ml and drop volumes of 6 ul. Reservoirs were 20% PEG 3350 with 0.1 M HEPES at pH 6.0. Drops were equal amounts of the reservoir and a 30 mg/ml stock protein solution. The solution was the raw growth broth for the Aspergillus expression system and the protein was not otherwise purified,