5WBD

Peroxide Activation Regulated by Hydrogen Bonds within Artificial Cu Proteins - N49A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	I 41 2 2
Unit cell lengths	57.510, 57.510, 174.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.630 - 1.500
R-factor	0.15495
Rwork	0.154
R-free	0.17782
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcb
RMSD bond length	0.007
RMSD bond angle	1.399
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.630
High resolution limit [Å]	1.500	1.500
Number of reflections	24051
<I/σ(I)>	18.6
Completeness [%]	99.9
Redundancy	11.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	298	0.1 M sodium acetate, 2.0 M sodium sulfate