3QZM

Staphylococcus aureus IsdA NEAT domain H83A 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 1 21 1
Unit cell lengths	52.490, 51.760, 55.690
Unit cell angles	90.00, 91.94, 90.00

Refinement procedure

Resolution	55.658 - 1.250
R-factor	0.1401
Rwork	0.139
R-free	0.16400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2itf
RMSD bond length	0.013
RMSD bond angle	1.676
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.658	31.065	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge		0.028	0.141
Total number of observations		8258	26283
Number of reflections	80164
<I/σ(I)>	14.7	22.7	5
Completeness [%]	97.2	91.3	87
Redundancy	3.4	3.3	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.2 M ammonium sulfate, 0.1 M Bis-Tris, 25% PEG 3350, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K