6KXL

Crystal structure of the catalytic domain 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 AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	95
Detector technology	CCD
Collection date	2014-12-13
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	68.982, 82.502, 131.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.210 - 1.350
R-factor	0.1196
Rwork	0.118
R-free	0.14770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kst
RMSD bond length	0.006
RMSD bond angle	1.392
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (10.2.35)
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.400
High resolution limit [Å]	1.350	2.910	1.350
Rmerge	0.076	0.054	0.442
Rmeas	0.083	0.059	0.486
Rpim	0.031	0.023	0.197
Number of reflections	157981	16464	13438
<I/σ(I)>	11.4	29.8	4
Completeness [%]	95.8	96	82.5
Redundancy	6.7	6.5	5.7
CC(1/2)		0.997	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	0.2 M sodium malonate, 29% w/v PEG 3350