6KXM

Crystal structure of D157N 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 AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	97
Detector technology	CCD
Collection date	2015-12-19
Detector	ADSC QUANTUM 270
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	69.266, 81.351, 131.113
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.590 - 1.950
R-factor	0.251
Rwork	0.248
R-free	0.29800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kst
RMSD bond length	0.007
RMSD bond angle	1.494
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.102	0.058	0.682
Rmeas	0.112	0.063	0.752
Rpim	0.046	0.026	0.312
Number of reflections	54922	5835	5458
<I/σ(I)>	8.8	26.07	2.92
Completeness [%]	97.8	98.2	99
Redundancy	5.7	6	5.7
CC(1/2)		0.997	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	0.1 M Bis-Tris, 0.2 M NaCl, 25% w/v PEG 3350