3QGP

Crystal structure of IsdI in complex with heme and cyanide

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	2008-02-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97607
Spacegroup name	P 21 21 21
Unit cell lengths	58.820, 65.860, 69.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.871 - 1.800
R-factor	0.1759
Rwork	0.175
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lgn
RMSD bond length	0.013
RMSD bond angle	1.255
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.871	43.871	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.039	0.370
Total number of observations		5839	25320
Number of reflections	25604
<I/σ(I)>	16.8	14.5	2.1
Completeness [%]	99.9	99.2	99.9
Redundancy	6.7	6.4	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	25% w/v polyethylene glycol 3350, 0.2 M MgCl2, 0.1 M Bis-Tris, pH 5.5, and flash frozen with a cryoprotectant of 10% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 295K