9M62

X-ray Crystal Structure of Pseudoazurin Met16Arg variant, oxidized form at pH 7.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-18
Detector	DECTRIS PILATUS4 X 1M
Wavelength(s)	1.033200
Spacegroup name	P 1 21 1
Unit cell lengths	35.164, 60.110, 54.345
Unit cell angles	90.00, 106.57, 90.00

Refinement procedure

Resolution	33.727 - 1.220
Rwork	0.181
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.947
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.370	39.370	1.240
High resolution limit [Å]	1.220	6.680	1.220
Rmerge	0.042	0.030	0.279
Rmeas	0.060	0.042	0.387
Rpim	0.042	0.030	0.268
Number of reflections	61638	349	3187
<I/σ(I)>	9.4	26.7	2
Completeness [%]	95.9	85.1	99
Redundancy	2.3	2.3	2.2
CC(1/2)	0.992	0.995	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	PEG1500, 100 mM potassium phosphate