7DP4

Crystal structure of wild type Brugia malayi thymidylate synthase complexed with 2'-deoxyuridine monophosphate and methotrexate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	110
Detector technology	CCD
Collection date	2013-11-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 32 2 1
Unit cell lengths	81.434, 81.434, 105.370
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.855 - 1.500
Rwork	0.177
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hvy
RMSD bond length	0.005
RMSD bond angle	1.297
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.049	0.491
Rmeas	0.060	0.597
Rpim	0.033	0.331
Number of reflections	65291	6480
<I/σ(I)>	26.06	3.16
Completeness [%]	99.7	100
Redundancy	5.4	5.4
CC(1/2)		0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	273	0.1 M HEPES, pH 7.5, 0.9 M sodium citrate