4O6T

1.25A resolution structure of the hemophore HasA from Pseudomonas aeruginosa (H83A mutant, pH 5.4)

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	2011-06-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	34.431, 46.784, 101.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.510 - 1.250
R-factor	0.1543
Rwork	0.153
R-free	0.18210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ell
RMSD bond length	0.011
RMSD bond angle	1.370
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	PHENIX (1.7.2_860)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.903	101.807	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge		0.035	0.806
Total number of observations		10080	42000
Number of reflections	46491
<I/σ(I)>	12.1	17	1
Completeness [%]	100.0	99.9	100
Redundancy	6.4	6.1	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.4	293	1.6M ammonium sulfate, 100mM MES, 10% (v/V) dioxane, pH 5.4, vapor diffusion, temperature 293K