9JWL

De novo designed D-allose binding protein based on 1rpj

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97923
Spacegroup name	P 1 21 1
Unit cell lengths	71.712, 39.680, 108.108
Unit cell angles	90.00, 108.85, 90.00

Refinement procedure

Resolution	49.650 - 2.400
R-factor	0.2018
Rwork	0.199
R-free	0.25790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.492
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.870	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.105	0.877
Rpim	0.075	0.616
Number of reflections	22971	2406
<I/σ(I)>	11.1	1.7
Completeness [%]	99.8
Redundancy	5.3
CC(1/2)	0.997	0.614

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2M Ammonium sulfate 0.1M HEPES pH 7.5 25% w/v Polythylene glycol 3350