2R86

Crystal structure of PurP from Pyrococcus furiosus complexed with ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	H 3 2
Unit cell lengths	122.477, 122.477, 560.925
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.970 - 2.500
R-factor	0.219
Rwork	0.218
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r7k
RMSD bond length	0.007
RMSD bond angle	1.024
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.3.0026)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.057	0.025	0.283
Number of reflections	55970
<I/σ(I)>	11.6
Completeness [%]	97.9	99.5	81.9
Redundancy	7.5	7.6	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	291	30% MPD, 100 mM Na/K phosphate, pH 6.1, vapor diffusion, hanging drop, temperature 291K