5IOR

Flavin-dependent thymidylate synthase in complex with FAD and 2'-deoxyuridine-5'-monosulfate

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	2013-10-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03320
Spacegroup name	I 41 2 2
Unit cell lengths	109.679, 109.679, 119.864
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.920 - 1.950
R-factor	0.16341
Rwork	0.162
R-free	0.19148
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gt9
RMSD bond length	0.009
RMSD bond angle	1.342
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall
Low resolution limit [Å]	80.920
High resolution limit [Å]	1.950
Number of reflections	27043
<I/σ(I)>	20.4
Completeness [%]	99.7
Redundancy	14.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.6	293.15	7% PEG 4K, 100 mM NaCl, 100 mM Na/K phosphate, pH 6.6