9GIZ

UMG-SP-1, a promiscuous hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	69.873, 108.335, 114.218
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.600 - 1.890
R-factor	0.19456
Rwork	0.193
R-free	0.23161
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.456
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	108.330	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.146	5.775
Rmeas	0.152	5.991
Rpim	0.041	1.580
Total number of observations	1028851	151930
Number of reflections	74920	10804
<I/σ(I)>	9.7	0.3
Completeness [%]	100.0
Redundancy	13.7	14.1
CC(1/2)	0.999	0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293.15	PEGSM, Glycerol, Na-formate, Na-phosphate