13JM

De novo designed protein with buried polar network

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-12-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	41.987, 48.667, 87.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.220 - 2.100
R-factor	0.232
Rwork	0.227
R-free	0.27260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.538
Data reduction software	PROTEUM PLUS
Data scaling software	PROTEUM PLUS
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.220	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.112	0.603
Rmeas	0.123	0.664
Rpim	0.051	0.270
Number of reflections	9987	977
<I/σ(I)>	10.12
Completeness [%]	91.5
Redundancy	5.3
CC(1/2)	0.998	0.452

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	20% w/v PEG 3350, 0.2M MgCl2*6H2O