8U2V

Crystal Structure of methylglyoxal synthase from Borrelia burgdorferi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	110.866, 110.866, 91.256
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.250 - 2.500
R-factor	0.1998
Rwork	0.198
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.556
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_4933: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.580	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.150	2.994
Rmeas	0.153	3.055
Rpim	0.032	0.601
Total number of observations	482366	57466
Number of reflections	20304	2255
<I/σ(I)>	17	1.7
Completeness [%]	100.0
Redundancy	23.8	25.5
CC(1/2)	1.000	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Morpheus Fusion D7: 20% (v/v) Ethylene glycol; 10% (w/v) PEG 8000, 0.05M Tris (base); 0.05M BICINE pH 8.5, 0.01M Sodium fluoride, 0.01M Sodium bromide, 0.01M Sodium iodide, 0.2 M xylitol, 0.02 M D-{-)-fructose, 0.02 M D-sorbitol, 0.02 M myo-inositol, 0.02 M L-rhamnose monohydrate. BobuA.00692.a.A1.PB00123 at 15 mg/mL. plate 13451 well D7 drop1. Puck: PSL-0612, Cryo: direct.