3QZO

Staphylococcus aureus IsdA NEAT domain in complex with heme, reduced crystal

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 1 21 1
Unit cell lengths	56.041, 58.592, 97.834
Unit cell angles	90.00, 92.98, 90.00

Refinement procedure

Resolution	40.000 - 1.952
R-factor	0.1963
Rwork	0.194
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2itf
RMSD bond length	0.013
RMSD bond angle	1.371
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]	40.000	40.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.080	0.033	0.377
Number of reflections	45601
<I/σ(I)>	9.8
Completeness [%]	98.5	99.8	87.9
Redundancy	3.6	3.7	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2 M ammonium sulfate, 0.1 M MES, 30% PEG 6000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K