7TNC

M13F/G116F Pseudomonas aeruginosa azurin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	49.274, 73.901, 77.616
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.000 - 1.470
R-factor	0.2061
Rwork	0.204
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4azu
RMSD bond length	0.006
RMSD bond angle	0.865
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.000	1.523
High resolution limit [Å]	1.470	1.470
Rmerge	0.094	0.345
Rmeas	0.103	0.395
Number of reflections	24023	2009
<I/σ(I)>	8.87	2.7
Completeness [%]	99.0
Redundancy	6
CC(1/2)	0.995	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	The 1.4 mM apo-protein was prepared in 100 mM pH=5.6 NaOAc buffer. For each well, add 300 uL reservoir buffer containing 100 mM pH=8.0 Tris-HCl, 10 mM CuSO4 and 20% PEG-4000. 3 uL of protein stock was mixed with 1 uL reservoir buffer on the glass slides and sealed on the wells. Diamond-shaped blue crystals grew within 4 days.