4IT2

Mn(III)-PPIX bound Tt H-NOX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	C 1 2 1
Unit cell lengths	120.245, 45.416, 95.743
Unit cell angles	90.00, 122.82, 90.00

Refinement procedure

Resolution	33.892 - 2.097
R-factor	0.2106
Rwork	0.209
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u55
RMSD bond length	0.008
RMSD bond angle	1.333
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.457	2.140
High resolution limit [Å]	2.097	2.097
Number of reflections	25232
<I/σ(I)>		10.8
Completeness [%]	99.8	87.5
Redundancy		3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1 uL protein solution + 1 uL reservoir against 500 uL reservoir (40-42.5% w/v polypropylene glycol P400, 0.1 M Bis-TriS, pH 6.5), VAPOR DIFFUSION, SITTING DROP, temperature 293K