2NUX

2-keto-3-deoxygluconate aldolase from Sulfolobus acidocaldarius, native structure in p6522 at 2.5 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-12-11
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	P 65 2 2
Unit cell lengths	109.509, 109.509, 319.559
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.000 - 2.500
R-factor	0.177
Rwork	0.175
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nuw
RMSD bond length	0.008
RMSD bond angle	1.340
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.000		2.550
High resolution limit [Å]	2.500	6.000	2.500
Rmerge	0.155	0.077	0.390
Number of reflections	36273
<I/σ(I)>	23.77	47.4	8
Completeness [%]	90.1	98.6	53
Redundancy	33.1		19.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	30% PEG400, 0.1M HEPES, 0.2M Magnesium Chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K