9VA5

isochorismate synthase MenF with product salicylic acid and pyruvate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97015
Spacegroup name	P 21 21 21
Unit cell lengths	49.529, 60.931, 121.386
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.470 - 1.950
R-factor	0.2096
Rwork	0.206
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.036
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.470	2.020
High resolution limit [Å]	1.950	1.950
Rpim	0.021	0.107
Number of reflections	25681	2665
<I/σ(I)>	12.7	3.3
Completeness [%]	93.2
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	30%PEG-3000 , 0.1 M Tris pH7.5 , 0.2 M NaCl