4O6U

0.89A resolution structure of the hemophore HasA from Pseudomonas aeruginosa (H83A mutant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	34.378, 46.988, 100.902
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.541 - 0.890
R-factor	0.1245
Rwork	0.124
R-free	0.13380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ell
RMSD bond length	0.015
RMSD bond angle	1.688
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	PHENIX (dev_730)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.902	100.902	0.940
High resolution limit [Å]	0.890	2.810	0.890
Rmerge		0.038	0.387
Total number of observations		26814	58355
Number of reflections	120441
<I/σ(I)>	18	13.5	2
Completeness [%]	95.8	99.9	87.2
Redundancy	5.9	6.2	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	1.6M ammonium sulfate, 100mM MES, 10% (v/V) dioxane, pH 6.5, vapor diffusion, temperature 293K