3HI2

Structure of the N-terminal domain of the E. coli antitoxin MqsA (YgiT/b3021) in complex with the E. coli toxin MqsR (YgiU/b3022)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-10
Detector	ADSC QUANTUM 270
Spacegroup name	P 41 21 2
Unit cell lengths	63.234, 63.234, 194.886
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.640 - 2.000
R-factor	0.207
Rwork	0.205
R-free	0.24800
Structure solution method	MAD
RMSD bond length	0.013
RMSD bond angle	1.338
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	2.000	2.000
Number of reflections	26665
<I/σ(I)>	35.99	8.56
Completeness [%]	95.8	98
Redundancy	12.5	11.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.6	277	0.1M Bis Tris, 25% PEG 3350, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K
1		5.6	277	0.1M Bis Tris, 25% PEG 3350, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K
1		5.6	277	0.1M Bis Tris, 25% PEG 3350, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K
1		5.6	277	0.1M Bis Tris, 25% PEG 3350, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K