7RMX

Structure of De Novo designed tunable symmetric protein pockets

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-04-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.99997
Spacegroup name	P 21 21 2
Unit cell lengths	58.091, 97.212, 36.266
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.610 - 1.650
R-factor	0.1876
Rwork	0.186
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	De novo Designed Model
RMSD bond length	0.011
RMSD bond angle	0.966
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15rc3_3435)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.700
High resolution limit [Å]	1.640	1.640
Number of reflections	25328	2417
<I/σ(I)>	10.59	1.27
Completeness [%]	99.0
Redundancy	7.7
CC(1/2)	0.998	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	PEG 20000, glycerol, sodium L-glutamate, DL-alanine, glycine, DL-lysine HCl, DL-serine, MES/imidazole