5IOT

Flavin-dependent thymidylate synthase R174A variant in complex with FAD and dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	54.060, 115.860, 141.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.540 - 2.000
R-factor	0.1845
Rwork	0.183
R-free	0.21742
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gt9
RMSD bond length	0.010
RMSD bond angle	1.489
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall
Low resolution limit [Å]	89.540
High resolution limit [Å]	2.000
Number of reflections	54863
<I/σ(I)>	8.7
Completeness [%]	90.7
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293.15	40-50% PEG 200, 0-150 mM NaCl, 100 mM Tris-HCl pH 8.0