7FBB

De novo design protein D12 with MBP tag

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-22
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	56.078, 112.814, 84.658
Unit cell angles	90.00, 96.86, 90.00

Refinement procedure

Resolution	23.906 - 2.307
R-factor	0.2272
Rwork	0.225
R-free	0.26350
Structure solution method	MIR
RMSD bond length	0.006
RMSD bond angle	0.741
Data reduction software	HKL-3000
Data scaling software	SCALA (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.10)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.400	67.400	2.430
High resolution limit [Å]	2.307	7.290	2.310
Rmerge	0.200	0.180	0.678
Rmeas	0.217	0.194	0.735
Rpim	0.082	0.072	0.281
Total number of observations		10583	45353
Number of reflections	46076	1512	6727
<I/σ(I)>	6.3	9	2.8
Completeness [%]	100.0	99.8	100
Redundancy	6.9	7	6.7
CC(1/2)	0.976	0.962	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	25% PEG 3350, 0.1M Sodium Acetate