6P9Z

Staphylococcus aureus Dihydrofolate reductase in complex with NADPH and Methotrexate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-15
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.95
Spacegroup name	P 61 2 2
Unit cell lengths	79.033, 79.033, 109.093
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.110 - 1.860
R-factor	0.1924
Rwork	0.189
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f0q
RMSD bond length	0.007
RMSD bond angle	1.039
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.110	1.920
High resolution limit [Å]	1.860	1.860
Number of reflections	17420	1689
<I/σ(I)>	40.8
Completeness [%]	99.3	98.48
Redundancy	14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	278	0.1 M MES, pH 5.5 0.2 M sodium acetate 15% PEG 10,000 20% gamma-butyrolactone, additive