2C18

5-(4-Carboxy-2-oxo-butane-1-sulfonyl)-4-oxo-pentanoic 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	125.596, 125.596, 86.573
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.800 - 1.930
R-factor	0.151
Rwork	0.149
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1b4k
RMSD bond length	0.015
RMSD bond angle	1.469
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.500	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.120	0.480
Number of reflections	55920
<I/σ(I)>	11.7	3.46
Completeness [%]	95.0	93.4
Redundancy	6.1	5.5

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 MICROLITRES 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-SULFONYL)-4-OXO-PENTANOIC ACID DISODIUM SALT) PLUS 5 MICROL RESERVOIR SOLUTION (31.0 % (V/V) PEG-400, 100 MM NA-HEPES PH 7.5, 180 MM MGCL2) ABOVE 500 MICROL OF RESERVOIR SOLUTION.