9H0A

Plasmodium falciparum lipocalin in complex with INE963

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-05
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033210
Spacegroup name	P 63 2 2
Unit cell lengths	82.012, 82.012, 127.851
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.510 - 2.100
R-factor	0.212
Rwork	0.207
R-free	0.25540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.989
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.510	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.186	3.572
Rpim	0.041	0.817
Number of reflections	15472	1489
<I/σ(I)>	15.53
Completeness [%]	99.9
Redundancy	21.3
CC(1/2)	0.999	0.420

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	277	0.1 M Citric acid pH 3.5, 3 M Sodium chloride