4KPW

Crystal structure of His-tagged human thymidylate synthase R175A mutant

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	2011-04-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8736
Spacegroup name	P 31 2 1
Unit cell lengths	96.320, 96.320, 82.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.239 - 2.030
R-factor	0.1632
Rwork	0.161
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n5g
RMSD bond length	0.007
RMSD bond angle	1.081
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.240	2.140
High resolution limit [Å]	2.030	2.030
Rmerge	0.065	0.396
Number of reflections	29020
<I/σ(I)>	16.1	4.6
Completeness [%]	99.9	100
Redundancy	6.2	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	295	30 % saturated ammonium sulfate, 20 mM BETA-MERCAPTOETHANOL, and 0.1 M Tris-HCl, pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K