5F1V

biomimetic design results in a potent allosteric inhibitor of dihydrodipicolinate synthase from Campylobacter jejuni

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-01
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9798
Spacegroup name	P 21 21 21
Unit cell lengths	81.270, 96.950, 146.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.470 - 2.200
R-factor	0.1594
Rwork	0.157
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ler
RMSD bond length	0.005
RMSD bond angle	0.992
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev_1378)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.167	0.781
Rmeas	0.397	24.807
Total number of observations	1110812
Number of reflections	59651	7716
<I/σ(I)>	11.79	3.44
Completeness [%]	100.0	100
Redundancy	1.34

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	288	16% PEG 4000, 0.2 M NaAct, 0.1 mM TRIS