7XX3

Crystal structure of human Superoxide Dismutase (SOD1) in complex with a fungal metabolite molecule, Phialomustin B (PB)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	81
Detector technology	PIXEL
Collection date	2016-06-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 63 2 2
Unit cell lengths	242.445, 242.445, 144.491
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.690 - 1.900
R-factor	0.2001
Rwork	0.199
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yto
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.112	0.041	1.640
Rmeas	0.117	0.043	1.747
Rpim	0.036	0.012	0.592
Total number of observations	1880644
Number of reflections	195483	10366	9652
<I/σ(I)>	7
Completeness [%]	100.0	99.7	100
Redundancy	9.6	13	8.2
CC(1/2)		0.999	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.3 M Sodium citrate (pH = 6.5)