2QIE

Staphylococcus aureus molybdopterin synthase in complex with precursor Z

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2005-02-24
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 2 2 21
Unit cell lengths	56.639, 58.100, 331.817
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.500
R-factor	0.209
Rwork	0.207
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q5w
RMSD bond length	0.008
RMSD bond angle	1.077
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.560
High resolution limit [Å]	2.500	6.160	2.500
Rmerge	0.071	0.040	0.631
Number of reflections	38004
<I/σ(I)>	13.9
Completeness [%]	96.9	99.3	83.1
Redundancy	5.3	5.2	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	18% PEG 8000, 0.1% polyvinylpyrrollidone K15, 0.1 M Tris-HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K