2R87

Crystal structure of PurP from Pyrococcus furiosus complexed with ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-01
Detector	ADSC QUANTUM 270
Wavelength(s)	0.91770
Spacegroup name	P 1 21 1
Unit cell lengths	76.095, 127.222, 121.673
Unit cell angles	90.00, 102.85, 90.00

Refinement procedure

Resolution	42.640 - 2.300
R-factor	0.203
Rwork	0.201
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r7k
RMSD bond length	0.007
RMSD bond angle	1.067
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	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.138	0.085	0.264
Number of reflections	98928
<I/σ(I)>	8.7
Completeness [%]	98.8	99.6	98.5
Redundancy	4.4	5.1	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	291	10% 2-propanol, 200 mM Li2SO4, 100 mM Na phosphate-citrate, pH 4.2, vapor diffusion, hanging drop, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	4.2	291	10% 2-propanol, 200 mM Li2SO4, 100 mM Na phosphate-citrate, pH 4.2, vapor diffusion, hanging drop, temperature 291K