3VAB

Crystal structure of Diaminopimelate decarboxylase from Brucella melitensis bound to PLP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	59.530, 126.370, 68.180
Unit cell angles	90.00, 112.71, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.2236
Rwork	0.221
R-free	0.26750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n2b
RMSD bond length	0.014
RMSD bond angle	1.593
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.077	0.037	0.174
Number of reflections	53634	619	3765
<I/σ(I)>	12.53	28.03	5.97
Completeness [%]	98.8	96	93.7
Redundancy	3.6		2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	BrmeA.00771.a.A1 PS01273 at 36.9 mg/mL against JCSG+ E2 0.2 M sodium chloride, 0.1 M sodium cacodylate pH 6.5, 2 M ammonium sulfate with 10 then 20% ethylene glycol as step cryo-protectant, crystal tracking ID 228027e2, VAPOR DIFFUSION, SITTING DROP, temperature 289K