8HMO

Crystal Structure of metal-dependent hydrolase complexed with manganese from Bacillus smithii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-22
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9800
Spacegroup name	P 1 2 1
Unit cell lengths	90.210, 70.198, 104.839
Unit cell angles	90.00, 105.77, 90.00

Refinement procedure

Resolution	43.450 - 2.530
R-factor	0.2528
Rwork	0.250
R-free	0.29870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.492
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.910	2.630
High resolution limit [Å]	2.530	2.530
Rmerge	0.101	0.549
Rmeas	0.121	0.649
Rpim	0.066	0.343
Number of reflections	41332	4429
<I/σ(I)>	8.2	2.2
Completeness [%]	97.3	99.9
Redundancy	3.3	3.5
CC(1/2)	0.952	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	35% 2-ethoxyethanol, 0.1 M Na/K phosphate buffer pH 6.2, 0.2 M NaCl