4J9W

Crystal structure of the complex of a hydroxyproline epimerase (TARGET EFI-506499, PSEUDOMONAS FLUORESCENS PF-5) with the inhibitor pyrrole-2-carboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-14
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	56.174, 74.637, 87.048
Unit cell angles	90.00, 105.46, 90.00

Refinement procedure

Resolution	26.188 - 1.600
R-factor	0.1985
Rwork	0.197
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2azp
RMSD bond length	0.006
RMSD bond angle	1.079
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	AMoRE
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.898	26.188	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.093	0.083	0.434
Total number of observations		9759	46795
Number of reflections	90740
<I/σ(I)>	6.9	6.7	1.7
Completeness [%]	99.3	93	99.5
Redundancy	3.6	3.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop vapor diffuction	5.6	298	Protein (15 mM Hepes pH 8.0, 150 mM NaCl, 5% glycerol, 20 mM PYRROLE-2-CARBOXYLATE), Reservoir (0.17 M Ammonium Acetate, 0.085 M Sodium Citrate pH 5.6, 25.5 %(w/v) PEG 4000, 15 %(v/v) Glycerol), Soak 2 minutes in (Reservoir + 20% Ethylene Glycol, 20 mM PYRROLE-2-CARBOXYLATE), sitting drop vapor diffuction, temperature 298K