3M08

Wild Type 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, 107.890
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.849 - 2.014
R-factor	0.179
Rwork	0.175
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.034
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]	42.398	42.400	2.120
High resolution limit [Å]	2.014	6.370	2.014
Rmerge		0.022	0.118
Total number of observations		2253	9793
Number of reflections	13728
<I/σ(I)>	23.7	13.2	5.8
Completeness [%]	99.5	99.6	98.7
Redundancy	5.1	4.3	5.1

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