6EFU

Crystal structure of the double mutant L167W / P172L of the beta-glucosidase from Trichoderma harzianum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.459
Spacegroup name	P 21 21 21
Unit cell lengths	91.612, 96.213, 96.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.222 - 2.200
R-factor	0.1806
Rwork	0.178
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bwf
RMSD bond length	0.004
RMSD bond angle	0.788
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.3_1479))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.222	48.222	2.330
High resolution limit [Å]	2.200	6.550	2.200
Rmerge	0.149	0.035	1.382
Rmeas	0.164	0.038	1.520
Number of reflections	43877	1796	6977
<I/σ(I)>	9.74	37.89	1.27
Completeness [%]	99.9	98.7	99.7
Redundancy	5.784	5.674	5.774
CC(1/2)	0.997	0.999	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	291	PEG 3350 (20% w/v); 0.2 M sodium nitrate; 0.1 M Bis-tris propane pH 6.5