9OH6

H117A/M121H Azurin with Cu(II), pH 7.7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-04
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	58.905, 48.836, 81.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.310 - 2.040
R-factor	0.1791
Rwork	0.176
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.840
Data reduction software	DIALS (2)
Data scaling software	DIALS (2)
Phasing software	PHENIX (1.21.2_5419)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.310	2.070
High resolution limit [Å]	2.040	2.040
Rmerge	0.148	0.548
Rmeas	0.175	0.662
Rpim	0.094	0.365
Number of reflections	29554	1389
<I/σ(I)>	6.3	1.4
Completeness [%]	99.3	96.26
Redundancy	3.36
CC(1/2)	0.979	0.269

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	277	Well buffer: 27% PEG 4000, 100 mM LiNO3, 50 mM Tris at pH 7.7 Protein stock: 1.5 mM in 25 mM Tris pH 7.8, 1.8 mM CuSO4 Crystallization drop: 1 uL protein stock + 3 uL well buffer