8PE9

Complex between DDR1 DS-like domain and PRTH-101 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	77
Detector technology	PIXEL
Collection date	2022-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00001
Spacegroup name	P 21 21 2
Unit cell lengths	117.096, 144.450, 52.299
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.220 - 3.152
R-factor	0.2798
Rwork	0.278
R-free	0.30880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ag4
RMSD bond length	0.004
RMSD bond angle	0.690
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.225	72.225	3.562
High resolution limit [Å]	3.152	10.551	3.152
Rmerge	0.277	0.048	1.074
Rmeas	0.304	0.053	1.164
Rpim	0.122	0.022	0.444
Total number of observations	58265	2709	3248
Number of reflections	9760	488	488
<I/σ(I)>	7.05	26.05	1.79
Completeness [%]	85.9	99.8	47.4
Completeness (spherical) [%]	61.1	99.8	10.1
Completeness (ellipsoidal) [%]	85.9	99.8	47.4
Redundancy	5.97	5.55	6.66
CC(1/2)	0.985	0.998	0.611
Anomalous completeness (spherical)	58.7	100.0	8.7
Anomalous completeness	85.0	100.0	44.6
Anomalous redundancy	3.3	3.5	3.8
CC(ano)	0.011	0.092	-0.032
|DANO|/σ(DANO)	0.8	0.9	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
3.559 Å	1.000, 1.000, 1.000
3.109 Å	0.000, 0.000, 0.000
4.028 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295.15	0.1 M MES, pH 6.0, 20% (w/v) PEG 6000, 10 mM ZnCl2