3QZN

Staphylococcus aureus IsdA NEAT domain Y166A variant in complex with heme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	61.302, 96.764, 95.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 2.000
R-factor	0.1963
Rwork	0.194
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2itf
RMSD bond length	0.013
RMSD bond angle	1.381
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]	45.000	45.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.070	0.031	0.421
Number of reflections	39286
<I/σ(I)>	10.6
Completeness [%]	99.9	99.2	99.9
Redundancy	6.6	6.4	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	2.0 M ammonium sulfate, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K