6D1M

Design, synthesis, and X-ray of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-06
Detector	ADSC QUANTUM 210
Wavelength(s)	0.953700
Spacegroup name	P 1 21 1
Unit cell lengths	42.378, 41.599, 72.196
Unit cell angles	90.00, 104.21, 90.00

Refinement procedure

Resolution	41.600 - 1.210
R-factor	0.1333
Rwork	0.132
R-free	0.15721
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cq0
RMSD bond length	0.009
RMSD bond angle	1.440
Data reduction software	ADDREF
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.600	1.230
High resolution limit [Å]	1.210	1.210
Rmerge	0.094	0.704
Rpim	0.037	0.290
Number of reflections	73224	3370
<I/σ(I)>	15.6
Completeness [%]	97.9	91.2
Redundancy	7.2	6.4
CC(1/2)	0.999	0.825

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.6	281	200 nL 7 mg/mL protein + 200 nL reservoir (2.8 M ammonium sulfate, 100 mM Tris, pH 8.6)