6MRR

De novo designed protein Foldit1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	24.045, 43.584, 29.276
Unit cell angles	90.00, 99.00, 90.00

Refinement procedure

Resolution	28.916 - 1.180
R-factor	0.1499
Rwork	0.146
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design generated by Foldit software
RMSD bond length	0.008
RMSD bond angle	0.833
Data reduction software	XDS (Jun 17, 2015)
Data scaling software	XDS (Jun 17, 2015)
Phasing software	PHASER (2.8.2.)
Refinement software	PHENIX ((dev_3112: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.580	1.090
High resolution limit [Å]	1.070	1.070
Rmerge	0.026	0.177
Rmeas	0.031	0.221
Rpim	0.017	0.131
Number of reflections	22566	430
<I/σ(I)>	18.9	2.9
Completeness [%]	85.3	32.8
Redundancy	3.2	2.1
CC(1/2)	0.999	0.981

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	0.2 M potassium chloride, 0.05 M HEPES, pH 7.5, 35% v/v pentaerythritol propoxylate (5/4 PO/OH)