5X69

Human thymidylate synthase with a fragment bound in the dimer interface

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999999
Spacegroup name	P 43 21 2
Unit cell lengths	109.353, 109.353, 315.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.175 - 2.690
R-factor	0.211
Rwork	0.209
R-free	0.24550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i00
RMSD bond length	0.013
RMSD bond angle	1.639
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.800
High resolution limit [Å]	2.690	5.800	2.700
Rmerge	0.114	0.067	0.429
Rmeas	0.120	0.069	0.465
Rpim	0.036	0.019	0.172
Total number of observations	569527
Number of reflections	53294
<I/σ(I)>	7.1
Completeness [%]	98.4	98.7	91.1
Redundancy	10.7	13.8	6.9
CC(1/2)		0.999	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	100mM sodium calcodylate, pH 6.5, 25% PEG 4000