8K9P

Neutron X-ray joint structure of pseudoazurin from Alcaligenes faecalis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2022-07-19
Detector	LADI III
Wavelength(s)	1.0000
Spacegroup name	P 65
Unit cell lengths	50.168, 50.168, 98.292
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.700 - 1.900
Rwork	0.213
R-free	0.27700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.213
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.150	1.970	1.320
High resolution limit [Å]	1.300	1.900	1.300
Rmerge	0.071	0.396	0.895
Rpim	0.023	0.355	0.310
Number of reflections	34425	914	1707
<I/σ(I)>	16.9	2.09	2.4
Completeness [%]	100.0	83.7	99.4
Redundancy	10.1	1.8	9.1
CC(1/2)	0.998	0.602	0.808

Crystallization Conditions

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