5J7W

Enterococcus faecalis thymidylate synthase complex with methotrexate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9360
Spacegroup name	P 1 21 1
Unit cell lengths	72.227, 94.144, 96.293
Unit cell angles	90.00, 94.14, 90.00

Refinement procedure

Resolution	96.040 - 2.500
R-factor	0.2035
Rwork	0.200
R-free	0.27270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.649
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.1)
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.230	67.230	2.550
High resolution limit [Å]	2.450	8.830	2.450
Rmerge	0.187	0.116	0.494
Rmeas	0.213	0.129	0.569
Rpim	0.099	0.056	0.275
Total number of observations	155393	3673	16992
Number of reflections	37276
<I/σ(I)>	6.6	10.8	3.6
Completeness [%]	79.1	73.7	80.4
Redundancy	4.2	4.8	4
CC(1/2)	0.969	0.991	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	297	co-crystallization microbatch under oil 1:1 paraffin/silicon oil precipitant solution: 3.2 M ammonium sulfate and 0.1 M HEPES 6.5 mg/mL EfTS, co-cystallization with 4 mM MTX in DMSO in 1/10 MTX/EfTS volume ratio.