3QUH

Structure of heme transport protein IsdH-NEAT3 from S. aureus in complex with Manganese(III)-porphyrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-10
Detector	ADSC QUANTUM 270
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	41.280, 75.930, 49.330
Unit cell angles	90.00, 95.09, 90.00

Refinement procedure

Resolution	49.140 - 2.700
R-factor	0.22732
Rwork	0.224
R-free	0.28621
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z6f
RMSD bond length	0.011
RMSD bond angle	1.230
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.140	36.156	2.850
High resolution limit [Å]	2.700	8.540	2.700
Rmerge		0.082	0.404
Rmeas		0.099	0.481
Rpim		0.054	0.258
Total number of observations		795	3864
Number of reflections	8138
<I/σ(I)>	6.6	10.3	2.8
Completeness [%]	96.7	95.6	97
Redundancy	3.3	3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	PEG-MME 500 30%, Bicine 0.1M, Sodium Chloride 0.1M, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K