3I8A

Staphylococcus aureus H30N, F98Y Dihydrofolate Reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120B)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	77.2
Detector technology	CCD
Collection date	2009-01-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0809
Spacegroup name	P 61 2 2
Unit cell lengths	79.164, 79.164, 108.960
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.220 - 2.410
R-factor	0.208
Rwork	0.206
R-free	0.26100
Structure solution method	Difference Fourier Methods
Starting model (for MR)	3fqo
RMSD bond length	0.014
RMSD bond angle	1.640
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.220	2.472
High resolution limit [Å]	2.410	2.410
Rmerge	0.040	0.074
Number of reflections	7504
<I/σ(I)>	1.1	0.8
Completeness [%]	95.0	100
Redundancy	10.4	10.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	15% PEG 10,000, 150 mM sodium acetate, 100 mM MES pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K