8DL5

Crystal structure of PLP-dependent Mannich cyclase LolT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 31 2 1
Unit cell lengths	77.837, 77.837, 298.842
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.660 - 2.100
R-factor	0.2344
Rwork	0.233
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Alphafold2 predicted model
RMSD bond length	0.004
RMSD bond angle	0.866
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.150
High resolution limit [Å]	2.100	2.110
Rpim	0.042	0.600
Number of reflections	62480	3034
<I/σ(I)>	27.22	1.7
Completeness [%]	100.0	100
Redundancy	18.8	16.7
CC(1/2)	0.974	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.1 M sodium malonate, pH 5.18, 14% w/v PEG3350