3LL5

Crystal structure of T. acidophilum isopentenyl phosphate kinase product complex

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-27
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97887
Spacegroup name	C 1 2 1
Unit cell lengths	187.104, 42.787, 134.895
Unit cell angles	90.00, 113.19, 90.00

Refinement procedure

Resolution	38.292 - 1.987
R-factor	0.1954
Rwork	0.193
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	T. acidophilum isopentenyl phosphate kinase solved by single wavelength anomalous diffraction
RMSD bond length	0.021
RMSD bond angle	1.975
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.060
High resolution limit [Å]	1.990	1.990
Number of reflections	65826
<I/σ(I)>	9.48	3.3
Redundancy	1.8	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	274	0.1 M PCB buffer (2:1:2 molar ratio of sodium propionate, sodium cacodylate, Bis-Tris propane, pH 6.0 containing 25% PEG1500, VAPOR DIFFUSION, SITTING DROP, temperature 274K