5M41

Crystal structure of nigritoxine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	I 2 3
Unit cell lengths	185.160, 185.160, 185.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.000 - 2.100
R-factor	0.19501
Rwork	0.193
R-free	0.22647
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.283
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXDE
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.000	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.052	0.330
Rpim	0.032	0.210
Number of reflections	57805
<I/σ(I)>	13.3
Completeness [%]	99.2	97.7
Redundancy	3.4	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	2 microL of protein with 1 microL of reservoir solution, containing 100 mM Bis-Tris propane buffer at pH 8.5, 24 % (w/v) PEG 3350, 0.1 M Sodium Fluorate
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	2 microL of protein with 1 microL of reservoir solution, containing 100 mM Bis-Tris propane buffer at pH 8.5, 24 % (w/v) PEG 3350, 0.1 M Sodium Fluorate