9SHR

Alpha-Hemolysin of S.aureus (monomer) in complex with the small molecule N-(3-(Diethylamino)propyl)-1-(6-(p-tolyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl)piperidine-4-carboxamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.033
Spacegroup name	P 62 2 2
Unit cell lengths	95.765, 95.765, 157.650
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.140 - 2.080
R-factor	0.2413
Rwork	0.239
R-free	0.27930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.479
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.930	2.190
High resolution limit [Å]	2.080	2.080
Rmerge	0.501	1.539
Rmeas	0.507	1.574
Rpim	0.075	0.331
Total number of observations	1279559	83533
Number of reflections	26347	3735
<I/σ(I)>	14.5	2.7
Completeness [%]	100.0
Redundancy	48.6	22.4
CC(1/2)	0.984	0.433

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2 M Ammonium sulfate 18.3% (v/v) Glycerol 0.1 M Lithium sulfate 2.5 mg/ml protein + 0.250 mM LDC205092 (5% (v/v) DMSO)