7P6J

Crystal structure of glycosyl-enzyme intermediate of RBcel1 Y201F

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	2018-07-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9800
Spacegroup name	P 1 21 1
Unit cell lengths	88.560, 90.540, 89.680
Unit cell angles	90.00, 118.77, 90.00

Refinement procedure

Resolution	44.820 - 1.750
R-factor	0.174
Rwork	0.172
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ee9
Data reduction software	XDS (20190315)
Data scaling software	XSCALE (20190315)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.820	44.820
High resolution limit [Å]	1.750	1.750
Rmerge	0.067	0.806
Rmeas	0.073	0.037
Total number of observations	845927
Number of reflections	124776	1467
<I/σ(I)>	13.54	1.57
Completeness [%]	98.8	93.3
Redundancy	6.78	6.23
CC(1/2)	0.999	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	Reservoir: 0.1M Tris, 21% PEG600, pH7 Protein-ligand mix: 100 ul protein (14.1 mg/ml in 20 mM sodium phosphate buffer pH6.5) + 36 ul 212 mM cellotriose. Drop: 2 ul reservoir + 2 ul protein-ligand mix + 0.2 ul microseeds.