6H2S

Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase T157V/D181Q/A198L variant, pyruvate complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-28
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5406
Spacegroup name	P 1 21 1
Unit cell lengths	76.560, 87.016, 92.000
Unit cell angles	90.00, 95.74, 90.00

Refinement procedure

Resolution	28.794 - 2.170
R-factor	0.1476
Rwork	0.145
R-free	0.19560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w37
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.210
High resolution limit [Å]	2.170	2.170
Rmerge	0.064	0.225
Number of reflections	60596	2496
<I/σ(I)>	23.3	4.59
Completeness [%]	95.3	79.1
Redundancy	5.4	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	291	0.1M HEPES pH 6.1, 11% PEG4K, 4% isopropanol, 0.1M pyruvate