10YL

Crystal structure of a computationally designed protein, dnMSBP, apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	I 2 3
Unit cell lengths	119.484, 119.484, 119.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.240 - 2.190
R-factor	0.2157
Rwork	0.213
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.281
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.240	2.269
High resolution limit [Å]	2.190	2.190
Rmerge	0.108	1.498
Rmeas	0.111	1.533
Rpim	0.023	0.325
Number of reflections	14768	1437
<I/σ(I)>	15.94	1.18
Completeness [%]	100.0
Redundancy	22.3
CC(1/2)	0.999	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	700 uM dnMSBP in 25 mM Tris buffer at pH 8 containing 300 mM NaCl was mixed with 200 mM ammonium phosphate monobasic buffer at pH 4.6 with 20% w/v PEG 3350 at a 1:1 mixing ratio under room temperature