5K68

Designed Artificial Cupredoxins

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00000
Spacegroup name	I 41 2 2
Unit cell lengths	57.690, 57.690, 183.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.900 - 1.400
R-factor	0.14351
Rwork	0.142
R-free	0.18129
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcb
RMSD bond length	0.032
RMSD bond angle	3.915
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.900	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.069	1.446
Number of reflections	31080
<I/σ(I)>	12.7
Completeness [%]	99.8	98.8
Redundancy	6.8	6.6
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	274	2.0 M ammonium sulfate, 0.1 M sodium acetate, pH 4