5KZ6

1.25 Angstrom Crystal Structure of Chitinase from Bacillus anthracis.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	55.243, 94.147, 243.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.100 - 1.252
R-factor	0.11852
Rwork	0.117
R-free	0.13952
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n11
RMSD bond length	0.007
RMSD bond angle	1.337
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.063	0.552
Number of reflections	174224
<I/σ(I)>	28.2	3.2
Completeness [%]	99.9	100
Redundancy	7.2	5.5
CC(1/2)		0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	292	Protein: 16.7 mg/ml, 0.5M Sodium chloride, 0.01M Tris-HCL (pH 8.3); Screen: PACT (B12), 0.01M Zinc chloride, 0.1M MES (pH 6.0), 20% (w/v) PEG6000. Cryo: 4M Sodium formate