2C19

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-01-14
Detector	RIGAKU R-AXIS IV
Spacegroup name	P 4 21 2
Unit cell lengths	127.203, 127.203, 85.848
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.800 - 2.050
R-factor	0.147
Rwork	0.144
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1b4k
RMSD bond length	0.016
RMSD bond angle	1.497
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.260	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.120	0.460
Number of reflections	44731
<I/σ(I)>	14.5	0.04
Completeness [%]	97.8	97.7
Redundancy	10.5	9.5

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 MICROL PROTEIN SOLUTION (10 MG/ML PROTEIN, 50 MM TRIS-HCL, PH 7.5, 5 MM MGCL2, 10 MM 5-(4-CARBOXY-2-OXO-BUTYLSULFANYL)-4-OXO-PENTANOIC ACID DISODIUM SALT) PLUS 5 MICROL RESERVOIR SOLUTION (17.0 % (W/V) PEG-3350, 120 MM NA-TARTRATE) ABOVE 500 MICROL OF RESERVOIR SOLUTION.