4CDL

Crystal Structure of Retro-aldolase RA110.4-6 Complexed with Inhibitor 1-(6-methoxy-2-naphthalenyl)-1,3-butanedione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-12
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 61 2 2
Unit cell lengths	51.580, 51.580, 198.640
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.670 - 2.500
R-factor	0.231
Rwork	0.228
R-free	0.29730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oho
RMSD bond length	0.003
RMSD bond angle	0.658
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.700	2.550
High resolution limit [Å]	2.500	2.500
Rmerge	0.080	1.080
Number of reflections	6014
<I/σ(I)>	35.8	4.6
Completeness [%]	100.0	100
Redundancy	25.5	27.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.5		50 MM SODIUM ACETATE PH 4.5, 1 M NACL, 45% V/V PEG400