4CWB

Staphylococcus aureus 7,8-Dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with AMPCPP and an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-21
Detector	ADSC CCD
Spacegroup name	P 61
Unit cell lengths	83.817, 83.817, 52.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.330 - 1.560
R-factor	0.15972
Rwork	0.159
R-free	0.17816
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ad6
RMSD bond length	0.009
RMSD bond angle	1.600
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.290	1.580
High resolution limit [Å]	1.560	1.560
Rmerge	0.090	0.670
Number of reflections	29793
<I/σ(I)>	14	2.7
Completeness [%]	99.7	96.9
Redundancy	11.2	10.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	281	PROTEIN 6.9 MG/ML 1 MM AMPCPP, 1 MM INHIBITOR, 2 MM MAGNESIUM CHLORIDE, AMMONIUM NITRATE 0.275 M, PEG3350 22.2% W/V, SITTING DROP, 281 K