3WD1

Serratia marcescens Chitinase B complexed with syn-triazole inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-06
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	97.768, 97.768, 197.757
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.300
R-factor	0.18778
Rwork	0.186
R-free	0.22583
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e15
RMSD bond length	0.020
RMSD bond angle	1.946
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.370
High resolution limit [Å]	2.300	2.300
Rmerge	0.114	0.704
Number of reflections	43256
<I/σ(I)>	25.8	5.23
Completeness [%]	100.0	100
Redundancy	15.3	15.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.1M sodium phosphate pH7.0, 0.8M ammonium sulfate, 5% (v/v) glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 298K