30ZQ

Prescottella amidase S181A mutant, ethyl N-phenylcarbamate 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 P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-10-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 1
Unit cell lengths	55.430, 66.130, 67.790
Unit cell angles	101.78, 88.67, 111.20

Refinement procedure

Resolution	60.280 - 1.300
R-factor	0.1498
Rwork	0.148
R-free	0.17620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	0.700
Data reduction software	XDS
Data scaling software	STARANISO (3.0.17 (1-Oct-2025))
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.261	66.261	1.311
High resolution limit [Å]	1.245	3.697	1.245
Rmerge	0.050	0.031	0.676
Rmeas	0.058	0.036	0.803
Rpim	0.030	0.019	0.428
Number of reflections	185853	9293	9296
<I/σ(I)>	15.3	44	2.1
Completeness [%]	93.2	99.1	68.2
Redundancy	7.1	7.1	5.6
CC(1/2)	0.999	0.998	0.772

Crystallization Conditions

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