9OH7

M13F/H117A/M121H Azurin with Cu(II), pH 7.4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9747
Spacegroup name	P 1 21 1
Unit cell lengths	57.819, 48.492, 87.983
Unit cell angles	90.00, 93.42, 90.00

Refinement procedure

Resolution	87.830 - 2.000
R-factor	0.2146
Rwork	0.212
R-free	0.26460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.929
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.830	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.120	0.574
Rmeas	0.143	0.681
Rpim	0.076	0.362
Number of reflections	32803	3258
<I/σ(I)>	11.3	2.2
Completeness [%]	98.7	99.12
Redundancy	3.417
CC(1/2)	0.991	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	277.15	Well buffer: 30% PEG 4000, 100 mM LiNO3, 50 mM Tris at pH 7.4 Protein stock: 1.5 mM in 25 mM Tris pH 7.8, 1.8 mM CuSO4 Crystallization drop: 1.5 uL protein stock + 1.5 uL well buffer