8U4F

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

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)	1.45866
Spacegroup name	C 1 2 1
Unit cell lengths	133.505, 67.641, 100.640
Unit cell angles	90.00, 124.83, 90.00

Refinement procedure

Resolution	49.120 - 2.010
R-factor	0.1802
Rwork	0.178
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1js4
RMSD bond length	0.005
RMSD bond angle	0.729
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	5.990
High resolution limit [Å]	2.010	2.010
Rmerge	0.178
Rmeas	0.202
Rpim	0.093
Number of reflections	48607	48606
<I/σ(I)>	7.73
Completeness [%]	98.8	98.4
Redundancy	4.2
CC(1/2)	0.988	0.980

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