5KJQ

X-ray structure of PcCel45A in complex with cellobiose expressed in Aspergillus nidullans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-30
Detector	APEX II CCD
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	45.271, 58.157, 62.908
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.454 - 1.704
R-factor	0.1735
Rwork	0.170
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kjo
RMSD bond length	0.007
RMSD bond angle	0.881
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.700
High resolution limit [Å]	1.700	1.700
Number of reflections	34553
<I/σ(I)>	8.4	1.8
Completeness [%]	98.0	92.1
Redundancy	8.4	3.49

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		300	0.5 M Ammonium sulfate; 0.1 M Hepes pH 7.5; 30% v/v (+/-) 2-methyl-2,4-pentanediol