3RM5

Structure of Trifunctional THI20 from Yeast

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	2009-03-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	59.704, 140.096, 143.273
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.680
R-factor	0.2398
Rwork	0.238
R-free	0.27860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 1YAF 1jxh
RMSD bond length	0.006
RMSD bond angle	0.912
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.170	50.000	2.800
High resolution limit [Å]	2.680	5.810	2.680
Rmerge	0.094	0.056	0.329
Number of reflections	31670
<I/σ(I)>	7.1
Completeness [%]	92.8	92	70
Redundancy	2.8	3.1	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	10-14% Peg 8K, 0.2 M Calcium Acetate, 0.1 M Imidazole, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K