5Y2C

Crystal structure of Ostrinia furnacalis Group II chitinase catalytic domain 2 E2180L mutant in complex with PENTA-N-ACETYLCHITOOCTAOSE (NAG)5

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97776
Spacegroup name	P 1 21 1
Unit cell lengths	72.742, 90.804, 74.625
Unit cell angles	90.00, 116.32, 90.00

Refinement procedure

Resolution	50.000 - 2.450
Rwork	0.162
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y2a
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11_2567)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.148	0.100	0.475
Rmeas	0.171	0.114	0.567
Rpim	0.083	0.054	0.305
Number of reflections	37537		2385
<I/σ(I)>	3.8
Completeness [%]	99.8	99.7	99.4
Redundancy	3.8	3.9	3
CC(1/2)		0.971	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2M ammonium acetate, 0.1M Bis-Tris, pH 6.5 and 45% 2-methyl-2,4-pentadiol