7DP5

Crystal structure of mutant V45A 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	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	P 32 2 1
Unit cell lengths	81.281, 81.281, 105.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.754 - 1.600
Rwork	0.171
R-free	0.18940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hvy
RMSD bond length	0.005
RMSD bond angle	1.306
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	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.043	0.485
Rmeas	0.049	0.552
Rpim	0.023	0.259
Number of reflections	53607	5288
<I/σ(I)>	34.73	3.61
Completeness [%]	99.9
Redundancy	4.6	4.6
CC(1/2)	0.999	0.809

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