3L45

A Joint Neutron and X-ray structure of Oxidized Amicyanin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	293
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	27.540, 56.580, 28.860
Unit cell angles	90.00, 96.21, 90.00

Refinement procedure

Resolution	28.000 - 1.800
R-factor	0.209
Rwork	0.209
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aac
RMSD bond length	0.021
RMSD bond angle	2.000
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	EPMR
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.256	0.410
<I/σ(I)>	4.2	1.5
Redundancy	3.4	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			291	2.4M ammonium sulfate, 100mM citric acid pH5 and 3M sodium monobasic/potassium dibasic phosphate, VAPOR DIFFUSION, SITTING DROP, temperature 291K
1			291	2.4M ammonium sulfate, 100mM citric acid pH5 and 3M sodium monobasic/potassium dibasic phosphate, VAPOR DIFFUSION, SITTING DROP, temperature 291K