2DGB

Structure of Thermus thermophilus PurS in the P21 Form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU ULTRAX 18
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-01-31
Detector	RIGAKU RAXIS IV++
Spacegroup name	P 1 21 1
Unit cell lengths	40.693, 90.125, 51.507
Unit cell angles	90.00, 111.51, 90.00

Refinement procedure

Resolution	42.310 - 2.100
R-factor	0.209
Rwork	0.209
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cuw
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.310	2.080
High resolution limit [Å]	2.010	2.010
Rmerge	0.054	0.152
Number of reflections	23059
<I/σ(I)>	30	13.39
Completeness [%]	100.0	100
Redundancy	7.1	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	293	0.2M potassium nitrate, 20% PEG3350, pH 6.7, VAPOR DIFFUSION, SITTING DROP, temperature 293K