7TA9

Crystal Structure of thymidylate synthase from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97740
Spacegroup name	P 21 21 21
Unit cell lengths	64.940, 73.760, 109.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.520 - 1.500
R-factor	0.1631
Rwork	0.162
R-free	0.19120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ix6
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (v4438)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.520	44.520	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.035	0.016	0.560
Rmeas	0.038	0.017	0.609
Total number of observations	700365
Number of reflections	83501	1063	5496
<I/σ(I)>	38.92	99.54	3.91
Completeness [%]	98.6	99.3	88.9
Redundancy	8.388	7.859	5.692
CC(1/2)	1.000	1.000	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	290	Protein at 34 mg/mL was mixed 1:1 (0.4 uL protein and 0.4 uL precipitant) with 10% w/v PEG 20,000, 20% v/v PEG MME 550, 0.03 M each diethyleneglycol, triethyleneglycol, tetraethyleneglycol, and pentaethyleneglycol, and 0.1 M MES/imidazole pH 6.5 (Morpheus E1). Cryo: Direct. Tray: 320511e1: pin: jjg2-4.