31EL

NSP14 IN COMPLEX WITH LIGAND MAVDA-K-197

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-07-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.8856
Spacegroup name	P 1 21 1
Unit cell lengths	67.350, 101.492, 90.517
Unit cell angles	90.00, 108.36, 90.00

Refinement procedure

Resolution	65.660 - 2.770
R-factor	0.20757
Rwork	0.205
R-free	0.25193
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.062
Data reduction software	autoPROC
Data scaling software	autoPROC ((Version 1.1.7))
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.660	2.814
High resolution limit [Å]	2.767	2.767
Rmerge	0.141	1.336
Rmeas	0.152	1.436
Rpim	0.057	0.525
Number of reflections	28601	1475
<I/σ(I)>	9.3	1.4
Completeness [%]	96.6	100
Redundancy	7.1	7.4
CC(1/2)	0.993	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.25	277	8.0% (V/V) 2-PropOH, 0.1 M imidazole pH 7.25