3G4C

Flavine dependant thymidylate syntahse S88C mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-03-01
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	53.897, 116.495, 140.986
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.220 - 2.050
R-factor	0.20248
Rwork	0.200
R-free	0.25358
Structure solution method	Difference fourier
Starting model (for MR)	Native structure with dUMP (PDB code: 1O26)
RMSD bond length	0.014
RMSD bond angle	1.609
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC (- rigid body)
Refinement software	REFMAC (- rigid body)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.220	2.100
High resolution limit [Å]	2.050	2.050
Rmerge		0.999
Number of reflections	56600
<I/σ(I)>	12	2.1
Completeness [%]	99.9	100
Redundancy	4.2	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	40% PEG 200, 0.1M Tris-HCL, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K