4O6S

1.32A resolution structure of the hemophore HasA from Pseudomonas aeruginosa (H83A mutant, Zinc Bound)

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	2010-06-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	34.898, 66.232, 40.999
Unit cell angles	90.00, 97.13, 90.00

Refinement procedure

Resolution	34.628 - 1.320
R-factor	0.144
Rwork	0.143
R-free	0.16760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ell
RMSD bond length	0.010
RMSD bond angle	1.356
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.682	66.232	1.390
High resolution limit [Å]	1.320	4.170	1.320
Rmerge		0.053	0.681
Total number of observations		4778	21992
Number of reflections	43290
<I/σ(I)>	7.7	11	1.1
Completeness [%]	99.6	99.1	99.8
Redundancy	3.5	3.4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	10% (v/V) isopropanol, 100mM Na Cacodylate, 200mM Zinc Acetate, pH 6.5, vapor diffusion, temperature 293K