5JFE

Flavin-dependent thymidylate synthase with H2-dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9787
Spacegroup name	I 41 2 2
Unit cell lengths	110.322, 110.322, 120.765
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.750 - 2.030
R-factor	0.171
Rwork	0.170
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gte
RMSD bond length	0.010
RMSD bond angle	0.930
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	BUSTER-TNT (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.030	5.510	2.030
Rmerge	0.089	0.036	0.416
Rmeas	0.092	0.037	0.429
Rpim	0.022	0.009	0.102
Total number of observations	415659
Number of reflections	24294
<I/σ(I)>	8.2
Completeness [%]	100.0	100	100
Redundancy	17.1	15.6	17.3
CC(1/2)		1.000	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	293	1- 6% PEG 4000, 0-30 mM NaCl, 100 mM Na/K phosphate, pH 6.6