2Q2O

Crystal structure of H183C Bacillus subtilis ferrochelatase in complex with deuteroporphyrin IX 2,4-disulfonic acid dihydrochloride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-02
Detector	MARRESEARCH
Wavelength(s)	1.009030
Spacegroup name	P 21 21 21
Unit cell lengths	47.600, 49.700, 116.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.690 - 2.100
R-factor	0.186
Rwork	0.185
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.951
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.230
High resolution limit [Å]	2.100	2.100
Rmerge	0.069	0.249
Number of reflections	16576
<I/σ(I)>	16.42	6.56
Completeness [%]	99.6	98.9
Redundancy	5.2	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	30% PEG 2000, 0.1M Tris/HCl pH 8, 0.2M magnesium chloride, 0.1M spermin, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K