8UQF

Crystal structure of designed cortisol-binding protein hcy129_mpnn5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97926
Spacegroup name	P 1 21 1
Unit cell lengths	48.016, 48.609, 56.438
Unit cell angles	90.00, 93.99, 90.00

Refinement procedure

Resolution	47.900 - 1.520
R-factor	0.2277
Rwork	0.227
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	1.972
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.900	1.574
High resolution limit [Å]	1.520	1.520
Rmerge	0.062	0.832
Rmeas	0.076	1.024
Rpim	0.044	0.587
Number of reflections	59774	3628
<I/σ(I)>	11.73
Completeness [%]	90.3	91.52
Redundancy	2.5	2.4
CC(1/2)	0.993	0.613

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	0.2 M ammonium sulfate, 30% w/v PEG 8000