31GL

Prescottella amidase, S181A mutant, diethyl toluene-2,4-dicarbamate soak

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-01-26
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.8265
Spacegroup name	P 1
Unit cell lengths	54.662, 65.473, 67.556
Unit cell angles	101.23, 89.42, 110.83

Refinement procedure

Resolution	17.540 - 1.200
R-factor	0.1242
Rwork	0.123
R-free	0.14940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	0.780
Data reduction software	autoPROC (2025-04-07)
Data scaling software	STARANISO (3.0.6 (20250212))
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.744	49.744	1.171
High resolution limit [Å]	1.005	3.428	1.005
Rmerge	0.073	0.039	0.987
Rmeas	0.082	0.044	1.166
Rpim	0.038	0.020	0.608
Number of reflections	230080	11504	11504
<I/σ(I)>	14.1	49.8	2
Completeness [%]	94.0	100	66.2
Redundancy	8.8	9.5	6.2
CC(1/2)	0.999	0.999	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG 3350, 200 mM Magnesium formate, 100 mM HEPES pH 7.4