3K7R

Crystal structure of [TM][CuAtx1]3

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.3799, 1.3805, 1.3850
Spacegroup name	P 21 21 2
Unit cell lengths	109.887, 182.242, 52.722
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.420 - 2.280
R-factor	0.2045
Rwork	0.202
R-free	0.25612
Structure solution method	Molecular replacement and MAD
Starting model (for MR)	1cc8
RMSD bond length	0.020
RMSD bond angle	1.758
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.280	2.280
Rmerge	0.081	0.470
Number of reflections	47445
<I/σ(I)>	16.7	2
Completeness [%]	97.0	84
Redundancy	5	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	287	0.15 M DL-Malic acid, pH 7.0, 20% PEG 3350, EVAPORATION, temperature 287K
1	EVAPORATION	7	287	0.15 M DL-Malic acid, pH 7.0, 20% PEG 3350, EVAPORATION, temperature 287K
1	EVAPORATION	7	287	0.15 M DL-Malic acid, pH 7.0, 20% PEG 3350, EVAPORATION, temperature 287K