24SS

Human KRAS WT (GDP-bound) in complex with macrocyclic peptide inhibitor AUBE00

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99999
Spacegroup name	I 4 2 2
Unit cell lengths	144.031, 144.031, 181.173
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.690 - 1.560
R-factor	0.178
Rwork	0.177
R-free	0.19950
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	112.744	112.744	1.715
High resolution limit [Å]	1.558	4.718	1.558
Rmerge	0.246	0.061	5.019
Rmeas	0.257	0.063	5.227
Rpim	0.073	0.018	1.450
Total number of observations	1275128	63327	65938
Number of reflections	103683	5184	5184
<I/σ(I)>	9.6	27.43	1.41
Completeness [%]	95.2	100	61.9
Completeness (spherical) [%]	77.1	100.0	15.6
Completeness (ellipsoidal) [%]	95.2	100.0	61.9
Redundancy	12.3	12.22	12.72
CC(1/2)	0.997	0.998	0.526
Anomalous completeness (spherical)	76.7	100.0	15.3
Anomalous completeness	95.2	100.0	62.0
Anomalous redundancy	6.4	6.7	6.5
CC(ano)	-0.152	-0.208	-0.021
|DANO|/σ(DANO)	0.7	0.6	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.713 Å	1.000, 1.000, 1.000
1.713 Å	0.000, 0.000, 0.000
1.614 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	6.5	293	0.2M Sodium sulfate, 0.1M BIS-Tris propane (pH 6.5), 20.0 %(w/v) Polyethylene glycol 3350