5E5Y

Quasi-racemic snakin-1 in P1 before radiation damage

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9199
Spacegroup name	P 1
Unit cell lengths	31.233, 37.415, 50.303
Unit cell angles	93.00, 90.58, 102.57

Refinement procedure

Resolution	36.461 - 1.506
R-factor	0.1816
Rwork	0.179
R-free	0.22570
Structure solution method	MIR
RMSD bond length	0.006
RMSD bond angle	1.035
Data reduction software	XDS (January 10, 2014)
Data scaling software	Aimless (0.3.11)
Phasing software	SHELXDE (FORTRAN-95 VERSION)
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.461	1.530
High resolution limit [Å]	1.506	1.506
Rpim	0.074	0.474
Number of reflections	34033
<I/σ(I)>	7.1	1.6
Completeness [%]	96.8	93
Redundancy	2.4	2.3
CC(1/2)	0.995	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	3.8 M sodium formate