5LUL

Structure of a triple variant of cutinase 2 from Thermobifida cellulosilytica

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.87260
Spacegroup name	P 3 2 1
Unit cell lengths	110.438, 110.438, 75.302
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.530 - 1.900
R-factor	0.1602
Rwork	0.159
R-free	0.19350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jfr
RMSD bond length	0.006
RMSD bond angle	0.814
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.8.4-1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.530	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.072	0.220
Number of reflections	41912
<I/σ(I)>	23.9	11.1
Completeness [%]	100.0	99.6
Redundancy	13.7	14
CC(1/2)	0.999	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.02 M of each carboxylic acid (0.2 M sodium formate, 0.2 M ammonium acetate, 0.2 M trisodium citrate, 0.2 M sodium potassium L-tartrate, 0.2 M sodium oxamate) and 0.1 M MOPS/HEPES-Na pH 7.5.