3SI9

Crystal structure of Dihydrodipicolinate Synthase from Bartonella Henselae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 21 21 21
Unit cell lengths	79.963, 106.334, 136.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.186
Rwork	0.183
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rfg
RMSD bond length	0.014
RMSD bond angle	1.440
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.090	0.418
Number of reflections	68289
<I/σ(I)>	18.3	3.5
Completeness [%]	99.8	100
Redundancy	6.1	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	20% PEG 4000, 100MM SODIUM CITRATE TRIBASIC PH 5.5, 25.2 MG/ML PROTEIN BAHEA.01563.A.A1.PS00847, WIZARD III/IV CONDITION B5, 218706B5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K