3PKP

Q83S Variant of S. Enterica RmlA with dATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	109.879, 134.313, 175.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.387 - 2.600
R-factor	0.2013
Rwork	0.200
R-free	0.25970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.491
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.080	0.028	0.588
Number of reflections	77557
<I/σ(I)>	10
Completeness [%]	96.2	99.4	79.5
Redundancy	6.9	6.9	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Protein Solution (12 mg/ml RmlA Q83S protein, 10mM MOPS pH 7.5, 25mM dATP) mixed in a 1:1 ratio with the well solution (20% MEPEG5K, 120mM MgCl2, 100mM Tris pH 8.5, 1mM Suramine) Cryoprotected with 20% Ethylene Glycol, 20% MEPEG5K, 120mM MgCl2, 100mM Tris pH 8.5, 1mM Suramine, VAPOR DIFFUSION, HANGING DROP, temperature 298K