9H0Z

Crystal structure of TTL[Nle], thermophilic lipase TTL from Thermoanaerobacter thermohydrosulfuricus containing non-canonical amino acid Nle at the position of Met

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-10
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8726
Spacegroup name	P 1 21 1
Unit cell lengths	64.900, 76.297, 187.790
Unit cell angles	90.00, 93.52, 90.00

Refinement procedure

Resolution	54.890 - 2.790
R-factor	0.2161
Rwork	0.214
R-free	0.26330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.590
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.900	2.890
High resolution limit [Å]	2.790	2.790
Rmerge	0.157	0.779
Rmeas	0.187	0.937
Rpim	0.100	0.516
Number of reflections	45722	4378
<I/σ(I)>	8.13	1.56
Completeness [%]	99.4	96.06
Redundancy	3.4	3.2
CC(1/2)	0.988	0.643

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	8mg/ml protein concentration Index screen condition D4 containing 0.1 M Citric acid pH 3.5, 25% w/v Polyethylene glycol 3,350 drops: 0.5ul + 0.5ul