3QU1

Peptide deformylase from Vibrio cholerae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9195
Spacegroup name	P 41 21 2
Unit cell lengths	74.296, 74.296, 127.219
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.200 - 1.800
R-factor	0.1688
Rwork	0.167
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bs6
RMSD bond length	0.018
RMSD bond angle	1.625
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.200	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.104	0.065	0.879
Number of reflections	33867
<I/σ(I)>	8.2		2.43
Completeness [%]	100.0	99.5	100
Redundancy	13.4	12.3	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2 M magnesium chloride, 0.1 M Tris-HCl buffer, 25% PEG-3350, 10 mM zinc sulfate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K