7CB1

Structure of Serratia marcescens chitinase B complexed with compound 6q

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	55.846, 104.077, 186.286
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.120 - 1.980
R-factor	0.1877
Rwork	0.186
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g2z
RMSD bond length	0.007
RMSD bond angle	0.811
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.120	2.000
High resolution limit [Å]	1.970	1.970
Rpim	0.044
Number of reflections	67805	3271
<I/σ(I)>	13.98
Completeness [%]	88.0
Redundancy	9.8
CC(1/2)		0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	50 mM citrate (pH 5.6), 0.5 M Li2SO4 and 0.25M (NH4)2SO4