3M09

F98Y TMP-resistant Dihydrofolate Reductase from Staphylococcus aureus with inhibitor RAB1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	79.180, 79.180, 107.880
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.590 - 2.009
R-factor	0.173
Rwork	0.169
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.018
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.1.1)
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.395	42.400	2.120
High resolution limit [Å]	2.009	6.350	2.010
Rmerge		0.034	0.403
Total number of observations		3327	14249
Number of reflections	13953
<I/σ(I)>	18.9	15.3	1.6
Completeness [%]	100.0	99.8	100
Redundancy	7.3	6.2	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop	6.5	298	15% PEG 6000, 0.15 M sodium acetate, 0.1M MES buffer, pH 6.5, sitting drop, temperature 298K