9MUP

4OT-SnoaL from P. atlanticus - 3-bromopropiolate treated

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2023-12-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92009
Spacegroup name	P 63 2 2
Unit cell lengths	188.389, 188.389, 82.646
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.100 - 2.270
R-factor	0.2091
Rwork	0.208
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.229
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]	34.100	2.330
High resolution limit [Å]	2.270	2.270
Rmerge	0.196	5.287
Rpim	0.045	1.182
Number of reflections	40075	1960
<I/σ(I)>	11.9	0.8
Completeness [%]	100.0	100
Redundancy	19.9
CC(1/2)	0.999	0.361

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	9mg/mL protein + 6x molar excess of 3-bromopropiolate, 2 M sodium formate pH 7