6XS3

X-ray structure of the monoclinic crystal form at 2.48 A resolution of lipase from Thermomyces (Humicola) lanuginosa at 298 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	298
Detector technology	CCD
Collection date	2017-06-20
Detector	OXFORD RUBY CCD
Wavelength(s)	1.5419
Spacegroup name	P 1 21 1
Unit cell lengths	78.185, 91.366, 124.316
Unit cell angles	90.00, 94.70, 90.00

Refinement procedure

Resolution	51.270 - 2.480
R-factor	0.1801
Rwork	0.178
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ea6
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.000	2.550
High resolution limit [Å]	2.480	2.480
Rmerge	0.292	1.020
Rmeas	0.327	1.300
Rpim	0.102	0.620
Number of reflections	81074	4362
<I/σ(I)>	7.1	1.3
Completeness [%]	100.0	96.2
Redundancy	9.6	3.9
CC(1/2)	0.979	0.180

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	CXrystals were grown by sitting drop in Cryschem plates using 0.6 ml reservoirs of 20% PEG 3350 in 0.1M MES buffer. The drops were 6 ul composed of equal amounts of protein at 30 mg/ml in water with the reservoir solution. Temperature was 298 K and crystals appeared after about two weeks