3HN6

Crystal structure of glucosamine-6-phosphate deaminase from Borrelia burgdorferi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-19
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	89.900, 82.790, 126.990
Unit cell angles	90.00, 109.58, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.188
Rwork	0.185
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ne7
RMSD bond length	0.014
RMSD bond angle	1.378
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.054	0.016	0.245
Number of reflections	85968	905	5606
<I/σ(I)>	20.75	65.8	5.6
Completeness [%]	96.1	84.1	85

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	289	JCSG+ sparse matrix screen condition B12, 20% PEG 3350, 0.2 M Potassium phosphate pH 8.3, 27.2 mg/mL protein, 0.1 mg/mL Chymotrypsin, crystal tracking ID 203097b12, VAPOR DIFFUSION, SITTING DROP, temperature 289K