35WD

3-bromopropiolate treated pyr5 from Streptomyces pyridomyceticus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-10-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	48.907, 75.337, 180.442
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.220 - 2.200
R-factor	0.1935
Rwork	0.191
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.611
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.220	2.230
High resolution limit [Å]	2.200	2.200
Rmerge	0.150	0.638
Rpim	0.068	0.288
Number of reflections	64973	1488
<I/σ(I)>	6.82	2.35
Completeness [%]	99.4
Redundancy	5.7
CC(1/2)	0.995	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	2.4 M ammonium sulfate, 0.1 M sodium acetate, pH 5.5, with 8 mg/mL 3-BP-treated Pyr5