5IR2

Crystal structure of novel cellulases from microbes associated with the gut ecosystem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97921
Spacegroup name	P 63 2 2
Unit cell lengths	100.240, 100.240, 129.698
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.161 - 2.079
R-factor	0.1444
Rwork	0.142
R-free	0.18700
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.473
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.079	5.640	2.080
Rmerge	0.107	0.070	0.982
Rmeas	0.108	0.071
Rpim	0.020	0.014	0.276
Total number of observations	634423
Number of reflections	23828
<I/σ(I)>	10.4
Completeness [%]	100.0	99.5	100
Redundancy	26.6	27.4	13.5
CC(1/2)		0.997	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	298	Lithium sulfate, CHESS, Sodium/potassium tartrate