4Z2I

Serratia marcescens Chitinase B complexed with macrolide inhibitor 30

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9800
Spacegroup name	P 43 21 2
Unit cell lengths	97.770, 97.770, 196.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.930 - 2.000
R-factor	0.15865
Rwork	0.157
R-free	0.18477
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wd0
RMSD bond length	0.016
RMSD bond angle	1.648
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.098	0.573
Number of reflections	64131
<I/σ(I)>	19.3	3.8
Completeness [%]	98.7	85.9
Redundancy	13.6	10.6

Crystallization Conditions

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