9B4U

Crystal structure of p110alpha-RBD covalently bound to a breaker compound BBO-10203 via Cys242

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 2
Unit cell lengths	78.041, 71.613, 62.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.590 - 2.210
R-factor	0.2309
Rwork	0.229
R-free	0.26920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.583
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.590	48.590	2.340
High resolution limit [Å]	2.210	6.560	2.210
Rmerge	0.063	0.031	1.052
Rmeas	0.066	0.032	1.097
Number of reflections	18081	772	2822
<I/σ(I)>	23.35
Completeness [%]	99.8
Redundancy	13.1
CC(1/2)	0.999	0.998	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	277	0.1 M Tris, 0.2 M CaCl2, 24 % PEG 6000