6QYQ

Crystal structure of human thymidylate synthase (hTS) variant R175C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	P 21 21 21
Unit cell lengths	96.490, 96.520, 139.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.700 - 2.250
R-factor	0.18662
Rwork	0.183
R-free	0.25072
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hvy
RMSD bond length	0.011
RMSD bond angle	1.848
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]	38.350	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.073	0.297
Rmeas	0.085	0.349
Rpim	0.043	0.179
Number of reflections	57746	8475
<I/σ(I)>	10	3.8
Completeness [%]	93.0	94.7
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	293	25 % saturated ammonium sulfate, 20 mM beta-mercaptoethanol and 0.1 M TRIS, pH 8.3