2C16

5-(4-Carboxy-2-oxo-butane-1-sulfinyl)-4-oxo-pentanoic acid acid bound to Porphobilinogen synthase from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-02-09
Detector	MARRESEARCH
Spacegroup name	P 4 21 2
Unit cell lengths	125.513, 125.513, 86.765
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.800 - 2.020
R-factor	0.145
Rwork	0.143
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1b4k
RMSD bond length	0.015
RMSD bond angle	1.474
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.680	2.070
High resolution limit [Å]	2.020	2.020
Rmerge	0.040	0.230
Number of reflections	45985
<I/σ(I)>	38	4.17
Completeness [%]	99.8	99.8
Redundancy	6.5	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5		HANGING DROP IN 24-WELL LIMBRO PLATES. DROPS MADE OF 5 MICROL PROTEIN SOLUTION (10 MG/ML PROTEIN, 50 MM TRIS-HCL, PH 7.5, 5 MM MGCL2, 10 MM 5-(4-CARBOXY-2-OXO-BUTANE-1-SULFINYL)-4-OXO-PENTANOIC ACID DISODIUM SALT) PLUS 5 MICROL RESERVOIR SOLUTION (18.0 % (W/V) PEG-3350, 220 MM LICL) ABOVE 500 MICROL OF RESERVOIR SOLUTION.