9VAR

Crystal structure of Cu-bound artificial metalloprotein incorporating a TP ligand

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2025-03-05
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97933
Spacegroup name	P 1
Unit cell lengths	51.582, 72.741, 63.520
Unit cell angles	90.05, 113.49, 89.89

Refinement procedure

Resolution	29.130 - 2.862
R-factor	0.2272
Rwork	0.225
R-free	0.27360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.454
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.130	2.964
High resolution limit [Å]	2.862	2.862
Number of reflections	18157	1763
<I/σ(I)>	10.75
Completeness [%]	91.9	93.9
Redundancy	3.33
CC(1/2)	0.990	0.956

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	295	0.1M CHES, 0.2M NaCl, 1.1M ammonium sulfate