6R2E

Crystal structure of the human thymidylate synthase (hTS) interface variant Q62R

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96861
Spacegroup name	P 21 2 21
Unit cell lengths	139.939, 167.070, 189.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	94.990 - 2.550
R-factor	0.19948
Rwork	0.196
R-free	0.25834
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hvy
RMSD bond length	0.012
RMSD bond angle	2.167
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.990	2.690
High resolution limit [Å]	2.550	2.550
Rmerge	0.163	0.704
Rmeas	0.178	0.782
Rpim	0.072	0.334
Number of reflections	145044	20911
<I/σ(I)>	6.9	2.1
Completeness [%]	99.9	99.6
Redundancy	5.9	5.3
CC(1/2)	0.993	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	2.0-2.2 M ammonium sulfate, 0.1 M bicine pH 9.0