6JK9

Crystal structure of Serratia marcescens Chitinase B complexed with compound 2-8-14

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	2016-01-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97778
Spacegroup name	P 21 21 21
Unit cell lengths	55.375, 103.667, 185.438
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.620 - 2.312
R-factor	0.207
Rwork	0.206
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z2g
RMSD bond length	0.006
RMSD bond angle	0.811
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.162	2.530
High resolution limit [Å]	2.312	2.490
Number of reflections	47308	1853
<I/σ(I)>	35.5	4.45
Completeness [%]	99.0	100
Redundancy	12.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	50 mM citrate (pH 5.6), 0.5 M Li2SO4, 0.25 M (NH4)2SO4