6JMN

Crystal structure of Ostrinia furnacalis Chitinase h complexed with compound 2-8-s2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL18U
Synchrotron site	NFPSS
Beamline	BL18U
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	48.496, 108.684, 122.442
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.170 - 2.500
R-factor	0.2072
Rwork	0.203
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpr
RMSD bond length	0.002
RMSD bond angle	0.538
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.075	0.050	0.735
Rmeas	0.078	0.052	0.766
Rpim	0.022	0.015	0.213
Total number of observations	296941
Number of reflections	23127	1287	1163
<I/σ(I)>	6.1
Completeness [%]	100.0	99.8	99.9
Redundancy	12.8	11.4	12.7
CC(1/2)		0.999	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	100 mM HEPES pH 7.0, 30% (w/v) Jeffamine ED-2001