2RI1

Crystal Structure of glucosamine 6-phosphate deaminase (NagB) with GlcN6P from S. mutans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 3W1A
Synchrotron site	BSRF
Beamline	3W1A
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	53.920, 82.480, 135.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.840 - 2.030
R-factor	0.194
Rwork	0.191
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	2.182
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.840		2.160
High resolution limit [Å]	2.030	5.860	2.030
Rmerge	0.079	0.038	0.346
Number of reflections	35757	1753	5275
<I/σ(I)>	21.78	45.1	6.8
Completeness [%]	90.3	96.8	83.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	289	0.2M ammonium sulfate, 0.1M bis-Tris pH 5.5, 25%(w/v) PEG 3350, vapor diffusion, hanging drop, temperature 289K