9TSN

ProteinMPNN mutated KREP domain of PF3D7_1343700 (PfK13-KREP, 59,4% sequence identity)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-09
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8731
Spacegroup name	P 31
Unit cell lengths	92.428, 92.428, 90.531
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	80.040 - 2.150
R-factor	0.1891
Rwork	0.187
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.644
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.530	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.166	1.247
Rmeas	0.178	1.335
Rpim	0.064	0.475
Total number of observations	357682	30017
Number of reflections	47058	3866
<I/σ(I)>	8.6	1.6
Completeness [%]	100.0
Redundancy	7.6	7.8
CC(1/2)	0.996	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.8 M Potassium sodium tartrate tetrahydrate, 0.1 M Tris pH 8.5, 0.5% w/v Polyethylene glycol monomethyl ether 5,000