9LQM

Crystal structure of synthetic ubiquitin variant R4 designed by ProteinMPNN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 07A
Synchrotron site	NSRRC
Beamline	TPS 07A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-27
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1
Spacegroup name	P 32 2 1
Unit cell lengths	50.845, 50.845, 102.666
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.420 - 1.390
R-factor	0.1653
Rwork	0.164
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.162
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.420	1.430
High resolution limit [Å]	1.340	1.390
Rmerge	0.077	0.170
Number of reflections	31670	3027
<I/σ(I)>	37.37	4.01
Completeness [%]	99.6	97.02
Redundancy	17.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	2.4M ammonium sulfate, 0.1M Na-Citrate, pH3.7, 2%MPD