8U4A

Crystal Structure of BlCel9A from Glycoside Hydrolase Family 9 in Complex with Cellotriose

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	2014-09-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.45867
Spacegroup name	C 1 2 1
Unit cell lengths	133.114, 67.178, 100.838
Unit cell angles	90.00, 125.00, 90.00

Refinement procedure

Resolution	49.190 - 1.970
R-factor	0.1508
Rwork	0.149
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1js4
RMSD bond length	0.015
RMSD bond angle	1.207
Data reduction software	autoPROC
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	5.870
High resolution limit [Å]	1.970	1.970
Rmerge	0.072
Rmeas	0.080	0.800
Rpim	0.035
Number of reflections	48767	48605
<I/σ(I)>	16.75	16.82
Completeness [%]	94.3	93.8
Redundancy	4.9
CC(1/2)	0.990	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291.15	6 mg/mL protein, 100 mM Tris, pH 8.5, 15% w/v PEG20000, crystal growth within ~5 days