7Z3G

Crystal structure of the cupredoxin AcoP from Acidithiobacillus ferrooxidans, H166A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97625
Spacegroup name	P 41 21 2
Unit cell lengths	73.913, 73.913, 113.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.530 - 2.100
R-factor	0.1909
Rwork	0.188
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7z3b
RMSD bond length	0.013
RMSD bond angle	1.840
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.210
High resolution limit [Å]	2.100	2.100
Number of reflections	18289	2652
<I/σ(I)>	10.4
Completeness [%]	96.7
Redundancy	7.3
CC(1/2)	0.996	0.477

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100mM potassium acetate, 10mM potassium chloride, 50mM MES, 50mM Tris, 50mM Hepes, 34-44% PEG3000