4LUQ

Crystal structure of virulence effector Tse3 in complex with neutralizer Tsi3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002+
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	63.333, 81.288, 111.414
Unit cell angles	90.00, 93.64, 90.00

Refinement procedure

Resolution	40.520 - 1.770
Rwork	0.139
R-free	0.18800
Structure solution method	SIRAS
RMSD bond length	0.019
RMSD bond angle	1.889
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.770	4.800	1.770
Rmerge	0.057	0.038	0.253
Number of reflections	109546
<I/σ(I)>	25.44	101.2	6.88
Completeness [%]	99.6	96.5	99.7
Redundancy	3.7	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.2	289	100mM HEPES, 2M NH4COOH, 50uM CaCl2, pH 7.2, VAPOR DIFFUSION, temperature 289K
1	VAPOR DIFFUSION	7.2	289	100mM HEPES, 2M NH4COOH, 50uM CaCl2, pH 7.2, VAPOR DIFFUSION, temperature 289K