4Q67

Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-01-11
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	P 61 2 2
Unit cell lengths	79.260, 79.260, 107.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.180 - 2.040
R-factor	0.1779
Rwork	0.175
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fqo
RMSD bond length	0.007
RMSD bond angle	1.205
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.300	2.110
High resolution limit [Å]	2.040	2.040
Rmerge	0.070	0.340
Number of reflections	12466
<I/σ(I)>	16.9	5.6
Completeness [%]	99.0	98.8
Redundancy	10.22	1044

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1M Sodium Acetate, 0.1M MES, 0.15%, 13% PEG 10,000, gamma-butyrolacetone, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K