7TOT

Crystal Structure of pantothenate synthetase from Bartonella henselae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-04-01
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	45.820, 51.260, 78.650
Unit cell angles	108.90, 99.37, 90.60

Refinement procedure

Resolution	35.350 - 1.800
R-factor	0.1798
Rwork	0.179
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ejc
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (4438)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.350	35.350	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.023	0.013	0.349
Rmeas	0.031	0.017	0.470
Total number of observations	128748
Number of reflections	58720	618	4357
<I/σ(I)>	19.95	52	2.7
Completeness [%]	94.9	88.2	94.7
Redundancy	2.193	2.002	2.214
CC(1/2)	0.999	0.999	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Protein at 21 mg/mL was mixed 1:1 (0.4 uL protein and 0.4 uL precipitant) with 12.5% w/v PEG 1000, 12.5% w/v PEG3350, 12.5% v/v MPD, 0.03 M each sodium nitrate, disodium hydrogen phosphate, and ammonium sulfate, and 0.1 M MES/imidazole pH 7.5 (Morpheus C8). Cryo: Direct. Tray: 320104c8: pin: ifl7-5