6W40

An enumerative algorithm for de novo design of proteins with diverse pocket structures

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]	293
Detector technology	CCD
Collection date	2019-03-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9771
Spacegroup name	P 21 21 21
Unit cell lengths	37.532, 73.742, 86.063
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.640 - 2.490
R-factor	0.2427
Rwork	0.237
R-free	0.29190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	design protein
RMSD bond length	0.002
RMSD bond angle	0.425
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.15rc3_3435)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.030	2.590
High resolution limit [Å]	2.490	2.490
Rmerge	0.143
Rpim	0.058
Number of reflections	8867	964
<I/σ(I)>	9.2	1.8
Completeness [%]	100.0	100
Redundancy	6.9	7.3
CC(1/2)	0.996	0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Sodium Acetate pH 4.5 and 1.0 M di-Ammonium phosphate