4DI9

CRYSTAL STRUCTURE OF THE D248A mutant of 2-PYRONE-4,6-DICARBOXYLIC ACID HYDROLASE FROM SPHINGOMONAS PAUCIMOBILIS complexed with substrate at pH 6.5

Replaces:  4D9A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	73.552, 50.952, 73.346
Unit cell angles	90.00, 91.86, 90.00

Refinement procedure

Resolution	19.170 - 1.350
R-factor	0.161
Rwork	0.160
R-free	0.18330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.261
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.320
High resolution limit [Å]	1.300	3.530	1.300
Rmerge	0.057	0.035	0.554
Number of reflections	56051
<I/σ(I)>	11.7
Completeness [%]	84.0	99.2	21.4
Redundancy	3.4	3.6	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2 M Na-chloride, 0.1 M Bis-Tris pH 6.5, 25% peg 3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K