5WRN

Human thymidylate synthase complexed with dCMP

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	2016-03-22
Detector	MAR CCD 130 mm
Wavelength(s)	1.000001
Spacegroup name	P 43 21 2
Unit cell lengths	110.096, 110.096, 317.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.390
R-factor	0.1906
Rwork	0.188
R-free	0.24730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hvy
RMSD bond length	0.015
RMSD bond angle	1.766
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.430
High resolution limit [Å]	2.390	6.470	2.390
Rmerge	0.067	0.031	0.315
Rmeas	0.071	0.033	0.332
Rpim	0.022	0.010	0.102
Total number of observations	711815
Number of reflections	76815
<I/σ(I)>	13.3
Completeness [%]	98.4	99.2	94.2
Redundancy	9.3	10	8.5
CC(1/2)		0.999	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100 mM Sodium cacodylate 15% PEG 4000