8K9N

Subatomic resolution structure of Pseudoazurin from Alcaligenes faecalis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-14
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	0.35
Spacegroup name	P 65
Unit cell lengths	49.676, 49.676, 96.519
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.050 - 0.860
R-factor	0.1449
Rwork	0.144
R-free	0.16250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.284
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.020	0.870
High resolution limit [Å]	0.860	0.860
Rmerge	0.069	1.818
Rpim	0.024	0.594
Number of reflections	113729	5638
<I/σ(I)>	16.3	1.3
Completeness [%]	99.7	100
Redundancy	10.4	10.3
CC(1/2)	0.994	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.8 M ammonium sulfate