9PVN

Human malic enzyme 3 complex with inhibitor NPD-389 at 1.82 Angstrom.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	I 1 2 1
Unit cell lengths	135.624, 60.275, 159.501
Unit cell angles	90.00, 90.81, 90.00

Refinement procedure

Resolution	45.483 - 1.820
Rwork	0.189
R-free	0.20750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.017
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.483	1.850
High resolution limit [Å]	1.820	1.820
Number of reflections	114678	5638
<I/σ(I)>	6.1	0.6
Completeness [%]	99.0
Redundancy	3.6
CC(1/2)	0.988	0.428

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2 M Sodium malonate dibasic monohydrate, 0.1 M Bis-Tris propane pH: 8.5, 20 % w/v PEG 3350