9MRB

The designed serine hydrolase known as dad_t1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	C 1 2 1
Unit cell lengths	42.424, 56.721, 51.595
Unit cell angles	90.00, 97.23, 90.00

Refinement procedure

Resolution	51.190 - 2.000
R-factor	0.2171
Rwork	0.213
R-free	0.25730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.396
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.190	2.130
High resolution limit [Å]	2.000	2.000
Rmerge	0.185	1.494
Rpim	0.100	0.787
Number of reflections	8217	1357
<I/σ(I)>	4.04	0.92
Completeness [%]	98.8	98.62
Redundancy	4.3	4.4
CC(1/2)	0.992	0.566

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M Potassium chloride, 0.02M Tris pH7.0, 20% PEG4000