1XXV

Yersinia YopH (residues 163-468) binds phosphonodifluoromethyl-Phe containing hexapeptide at two sites

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	298
Detector technology	AREA DETECTOR
Detector	UCSD MARK III
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	54.130, 47.170, 71.820
Unit cell angles	104.45, 115.05, 89.97

Refinement procedure

Resolution	50.000 - 2.500
Rwork	0.178
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	YopH (residues 163-468) with bound VO4 (not submitted to PDB)
RMSD bond length	0.007
RMSD bond angle	1.183
Data reduction software	SDMS
Data scaling software	SDMS
Phasing software	MERLOT
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.500
Rmerge	0.075
Number of reflections	18319
Completeness [%]	85.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	10 mg/ml protein, 0.5 mM phosphonodifluoro-Phe-containing peptide in 1 mM imidazole. Precipitant: 22% polyethylene glycol (PEG) 4000, 8 mM MnCl2, 0.1% beta-mercaptoethanol, 100 mM Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K