6QXH

Crystal structure of His-tag human thymidylate synthase (HT-hTS) in complex with dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	182.110, 61.590, 101.100
Unit cell angles	90.00, 115.38, 90.00

Refinement procedure

Resolution	34.190 - 2.040
R-factor	0.19031
Rwork	0.187
R-free	0.23676
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hwy
RMSD bond length	0.010
RMSD bond angle	1.940
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.190	2.150
High resolution limit [Å]	2.040	2.040
Rmerge	0.066	0.484
Rmeas	0.072	0.528
Rpim	0.028	0.206
Number of reflections	62630	9114
<I/σ(I)>	12.8	3.3
Completeness [%]	97.0	97.2
Redundancy	6.3	6.4
CC(1/2)	0.998	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	27-30 % wt/vol PEG4000, 30 mM ammonium sulfate and 0.1 M TRIS, pH 9