6AUL

Artificial Metalloproteins Containing a Co4O4 Active Site - 2xm-S112Y-b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	I 41 2 2
Unit cell lengths	57.752, 57.752, 184.089
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.330 - 1.360
R-factor	0.18059
Rwork	0.180
R-free	0.19524
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcb
RMSD bond length	0.030
RMSD bond angle	2.622
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall
Low resolution limit [Å]	37.330
High resolution limit [Å]	1.360
Rmerge	0.063
Number of reflections	33716
<I/σ(I)>	14.9
Completeness [%]	99.4
Redundancy	10.2
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	2.6 M ammonium sulfate, 0.1 M sodium acetate, pH 4.0