4KRY

Structure of Aes from E. coli in covalent complex with PMS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-11-13
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.8416
Spacegroup name	P 41
Unit cell lengths	111.401, 111.401, 282.187
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.370 - 2.300
R-factor	0.1803
Rwork	0.179
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4krx
RMSD bond length	0.011
RMSD bond angle	1.447
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.400
High resolution limit [Å]	2.300	10.000	2.300
Rmerge	0.055	0.021	0.344
Number of reflections	151348	1686	18165
<I/σ(I)>	19.81	47.91	5.19
Completeness [%]	99.8	89.8	100
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.2 M sodium acetate, 0.1 M Tris/HCl, 18% w/v PEG4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K