8HM9

X-ray Crystal Structure of Pseudoazurin Met16His Variant at pH 4.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-10
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.052
Spacegroup name	P 1 21 1
Unit cell lengths	35.196, 60.476, 54.865
Unit cell angles	90.00, 105.81, 90.00

Refinement procedure

Resolution	39.770 - 1.360
Rwork	0.128
R-free	0.16030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yl4
RMSD bond length	0.010
RMSD bond angle	1.650
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.770	1.380
High resolution limit [Å]	1.360	1.360
Rmerge	0.042	0.267
Rmeas	0.058	0.365
Rpim	0.039	0.247
Number of reflections	47237	2344
<I/σ(I)>	13.6
Completeness [%]	99.3
Redundancy	3.3	3
CC(1/2)	0.997	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	298	31% PEG1500, 0.1 M potassium phosphate (pH 4.0)