6ZZ3

RBcel1 cellulase variant Y201F with cellotriose covalently bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	57.000, 61.890, 177.260
Unit cell angles	90.00, 97.11, 90.00

Refinement procedure

Resolution	45.101 - 2.095
R-factor	0.197
Rwork	0.195
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ee9
RMSD bond length	0.006
RMSD bond angle	0.875
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.7.15)
Refinement software	PHENIX (1.11-2563)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.101	45.101	2.150
High resolution limit [Å]	2.095	9.370	2.100
Rmerge	0.087	0.032	1.302
Rmeas	0.094	0.034	1.409
Number of reflections	72131	860	4990
<I/σ(I)>	11.93	38.03	1.26
Completeness [%]	99.5	98.5	94.4
Redundancy	6.921	6.683	6.68
CC(1/2)	0.999	0.999	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	292	20.5% PEG600, 100mM Tris, 1mM 2-Chloro-4-nitrophenyl-b-cellotrioside