6AUO

Artificial Metalloproteins Containing a Co4O4 Active Site - 2xm-S112F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	I 41 2 2
Unit cell lengths	57.555, 57.555, 183.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.920 - 1.700
R-factor	0.19109
Rwork	0.190
R-free	0.22178
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcb
RMSD bond length	0.033
RMSD bond angle	5.074
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.920	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	27797
<I/σ(I)>	16.5
Completeness [%]	100.0
Redundancy	24.8
CC(1/2)	0.995

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