9QBD

Crystal structure of Brachyspira hampsonii PadR with Leu88 replaced by 3-aminotyrosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96546
Spacegroup name	P 43 21 2
Unit cell lengths	51.595, 51.595, 222.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.700 - 2.100
R-factor	0.2135
Rwork	0.212
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	111.400	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.118	1.576
Rmeas	0.122	1.662
Rpim	0.028	0.508
Total number of observations	333803	13149
Number of reflections	18462	1318
<I/σ(I)>	13.2	1.2
Completeness [%]	99.0
Redundancy	18.1	10
CC(1/2)	0.999	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	0.15 M DL-malic acid pH 7.0, 20% (w/v) PEG 3350