6KXN

Crystal structure of W50A mutant of Chitiniphilus shinanonensis chitinase ChiL (CsChiL) complexed with N,N'-diacetylchitobiose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	95
Detector technology	CCD
Collection date	2016-02-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	69.406, 81.230, 130.264
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.020 - 1.500
R-factor	0.2553
Rwork	0.253
R-free	0.29290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kxl
RMSD bond length	0.006
RMSD bond angle	1.378
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.104	0.057	0.638
Rmeas	0.115	0.063	0.713
Rpim	0.048	0.026	0.312
Number of reflections	117599	11959	11623
<I/σ(I)>	10.4	21.54	2.7
Completeness [%]	99.4	96.9	99.4
Redundancy	5.5	5.7	5
CC(1/2)		0.995	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	Tris-HCl, Ammonium sulfate, PEG 3350