5Y2B

Crystal structure of Ostrinia furnacalis Group II chitinase catalytic domain 1 in complex with HEPTA-N-ACETYLCHITOOCTAOSE (NAG)7

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	2016-12-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97778
Spacegroup name	P 41 21 2
Unit cell lengths	97.775, 97.775, 92.231
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
Rwork	0.153
R-free	0.20220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y29
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	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.201	0.110	0.967
Rmeas	0.211	0.116	1.032
Rpim	0.062	0.036	0.353
Number of reflections	23347		2073
<I/σ(I)>	4.4
Completeness [%]	100.0	99.8	100
Redundancy	11.2	11.1	8.4
CC(1/2)		0.998	0.734

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2M sodium chloride, 0.1M Tris, 25% PEG3350