2Q8P

Crystal Structure of selenomethionine labelled S. aureus IsdE complexed with heme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	77
Detector technology	CCD
Collection date	2007-02-19
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.978894
Spacegroup name	P 43 21 2
Unit cell lengths	63.527, 63.527, 144.247
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.950
R-factor	0.20422
Rwork	0.201
R-free	0.26293
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.390
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	REFMAC (refmac_5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.068	0.059	0.359
Number of reflections	19425
<I/σ(I)>	30
Completeness [%]	86.0	90.9	79
Redundancy	12.1	14.5	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	294	50 mM MES, 0.2 M ammonuim acetate, 28% PEG 4000, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K