3QZL

Staphylococcus aureus IsdA NEAT domain K75A variant in complex with heme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	51.670, 76.599, 35.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.300
R-factor	0.1604
Rwork	0.159
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2itf
RMSD bond length	0.013
RMSD bond angle	1.524
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.060	0.043	0.320
Number of reflections	34899
<I/σ(I)>	16
Completeness [%]	97.8	96.4	83.7
Redundancy	6	5.9	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.5	293	2.0 M ammonium sulfate, 0.1 M citrate, pH 3.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K