5TIR

Crystal Structure of Mn Superoxide Dismutase mutant M27V from Trichoderma reesei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	68.100, 77.640, 159.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.734 - 1.620
R-factor	0.1628
Rwork	0.162
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kkc
RMSD bond length	0.007
RMSD bond angle	1.078
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.550	55.550	1.660
High resolution limit [Å]	1.620	7.240	1.620
Rmerge	0.095	0.019	1.241
Number of reflections	107813
<I/σ(I)>	15.3
Completeness [%]	100.0	99.7	99.9
Redundancy	6.6	5.8	6.5
CC(1/2)	0.999		0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	291	100mM Bis-Tris pH 6.3, 25% PEG3350