7OC8

Trichoderma reesei Cel7A E212Q mutant in complex with pNPL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979957
Spacegroup name	I 2 2 2
Unit cell lengths	83.186, 81.508, 109.918
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.130 - 1.600
R-factor	0.1573
Rwork	0.156
R-free	0.18390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c4c
RMSD bond length	0.011
RMSD bond angle	1.647
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC (5.8.0258)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.590	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.145	0.759
Rmeas	0.160	0.837
Rpim	0.067	0.349
Total number of observations	267695
Number of reflections	49321	2387
<I/σ(I)>	8.1
Completeness [%]	99.7	99.6
Redundancy	5.4	5.5
CC(1/2)	0.994	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	294	50 mM morpholinoethane sulphonic acid(pH 6.0), 21.25% polyethylene glycol 5000 monomethyl ether, 12.5% glycerol, 5 mM cobalt chloride