9P5I

E. coli Dihydropteroate Synthase in complex with pterin-based inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2021-04-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	43.721, 94.551, 136.846
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.420 - 2.141
Rwork	0.192
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.626
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC (5.8.0430 (refmacat 0.4.105))
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.420	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.120	0.626
Rmeas	0.131	0.771
Rpim	0.051	0.443
Number of reflections	31532	2357
<I/σ(I)>	18.1	2.4
Completeness [%]	98.2	91.3
Redundancy	11.8	5.1
CC(1/2)	0.998	0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	50 mM Tris, 32-50% Ammonium Sulfate