31KA

Guanidine prenyltransferase mutant NosHRP in complex L-arginine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-05-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	61.532, 99.687, 61.762
Unit cell angles	90.00, 103.19, 90.00

Refinement procedure

Resolution	49.840 - 1.850
R-factor	0.1656
Rwork	0.165
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.861
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.690	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.057	0.692
Rmeas	0.068	0.835
Rpim	0.038	0.463
Number of reflections	357749	22900
<I/σ(I)>	16.5
Completeness [%]	98.8
Redundancy	5.9
CC(1/2)	0.999	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.16 M calcium acetate, 0.08 M sodium cacodylate pH 6.5, 14.4% (w/v) PEG8000, 20% (v/v) glycerol