5BSX

Crystal structure of GII.10 P domain in complex with disinfectant Puregreen24

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.984463
Spacegroup name	P 1 21 1
Unit cell lengths	65.280, 80.360, 70.150
Unit cell angles	90.00, 101.42, 90.00

Refinement procedure

Resolution	43.827 - 1.780
R-factor	0.173
Rwork	0.172
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3onu
RMSD bond length	0.006
RMSD bond angle	1.068
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.830		1.830
High resolution limit [Å]	1.780	7.960	1.780
Rmerge	0.047	0.014	0.385
Rmeas	0.058	0.017	0.476
Total number of observations	179176
Number of reflections	65886	751	4803
<I/σ(I)>	14.87	44.35	2.66
Completeness [%]	96.7	93.1	95.8
Redundancy	2.7		2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	sodium nitrate, bis-tris propane, PEG3350