3BM8

crystal structure of YopH mutant D356A complexed with irreversible inhibitor PVSN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F2
Synchrotron site	CHESS
Beamline	F2
Temperature [K]	100
Detector technology	CCD
Spacegroup name	P 21 21 21
Unit cell lengths	48.534, 54.611, 95.758
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.700
Rwork	0.179
R-free	0.27800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1pa9
RMSD bond length	0.007
RMSD bond angle	1.350
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.700
Rmerge	0.098
Number of reflections	6365
Completeness [%]	86.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	25% PEG3350, 100 mM NaCl, 100 mM HEPES, pH7.0-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K