4IM4

Multifunctional cellulase, xylanase, mannanase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	92.407, 111.701, 120.368
Unit cell angles	90.00, 97.29, 90.00

Refinement procedure

Resolution	47.352 - 2.420
R-factor	0.2103
Rwork	0.209
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ndy
RMSD bond length	0.009
RMSD bond angle	1.146
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.460
High resolution limit [Å]	2.420	6.560	2.420
Rmerge	0.193	0.078	0.629
Number of reflections	92255
<I/σ(I)>	3.6
Completeness [%]	99.6	99.5	98
Redundancy	4.1	4.1	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Protein Solution (20 mg/ml protein, 0.05 M NaCl, 0.010 M MOPS pH 7.0) mixed in a 1:1 ratio with the Well Solution (9% PEG 20,000, 18% mmPEG 550,0.3 M diethyleneglycol, 0.3 M triethyleneglycol, 0.3 M tetraethyleneglycol, 0.3 M pentaethyleneglycol, 100mM MES/Imidazole buffer pH 6.5). Cryoprotected with 9% PEG 20,000, 18% mmPEG 550, 0.3 M diethyleneglycol, 0.3 M triethyleneglycol, 0.3 M tetraethyleneglycol, 0.3 M pentaethyleneglycol, 100mM MES/Imidazole buffer pH 6.5, 15% ethylene glycol, vapor diffusion, hanging drop, temperature 298K