9TSM

ProteinMPNN mutated PF3D7_1475600 (PfBDP4-BRD, 77.8% sequence identity) in complex with GSK9311

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-07-02
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8731
Spacegroup name	P 1 21 1
Unit cell lengths	37.408, 32.153, 60.426
Unit cell angles	90.00, 101.92, 90.00

Refinement procedure

Resolution	29.560 - 1.250
R-factor	0.11
Rwork	0.109
R-free	0.13130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.082
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.120	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.048	0.257
Rmeas	0.052	0.288
Rpim	0.021	0.128
Number of reflections	38945	1813
<I/σ(I)>	20.8	5.5
Completeness [%]	99.3	94.9
Redundancy	6	4.8
CC(1/2)	0.999	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350