5EK5

STRUCTURAL CHARACTERIZATION OF IRMA FROM ESCHERICHIA COLI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-17
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 3
Unit cell lengths	93.999, 93.999, 93.999
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.000 - 2.260
R-factor	0.222
Rwork	0.215
R-free	0.26100
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	1.090
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	Auto-Rickshaw
Refinement software	PHENIX (dev_1760)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	2.340
High resolution limit [Å]	2.260	2.260
Rmerge	0.063	0.859
Number of reflections	13278
<I/σ(I)>	37.1	3.6
Completeness [%]	100.0	100
Redundancy	21.7	21.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	294	100 MM BIS-TRIS PROPANE PH 9.0 AND 2% (W/V) POLYETHYLENE GLYCOL (PEG) 2000, VAPOR DIFFUSION, TEMPERATURE 294K
1	VAPOR DIFFUSION, HANGING DROP	9	294	100 MM BIS-TRIS PROPANE PH 9.0 AND 2% (W/V) POLYETHYLENE GLYCOL (PEG) 2000, VAPOR DIFFUSION, TEMPERATURE 294K