9C9A

Crystal structure of AprG complexed with a GlcNAc analog inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	69.150, 76.440, 123.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.510 - 1.610
R-factor	0.168
Rwork	0.168
R-free	0.18580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.848
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX ((1.18rc3_3805: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.280	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.078	1.203
Rmeas	0.084	1.326
Rpim	0.033	0.551
Total number of observations	552226	23609
Number of reflections	85383	4173
<I/σ(I)>	12.9	1.5
Completeness [%]	100.0
Redundancy	6.5	5.7
CC(1/2)	0.999	0.546

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.2M Calcium acetate, 0.1M Sodium Cacodylate pH 5.5, 18% PEG 8000