8WWV

1-naphthylamine GS in complex with ADP and MetSox-P

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	110
Detector technology	PIXEL
Collection date	2022-09-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	123.058, 140.482, 216.657
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.770 - 2.300
R-factor	0.2129
Rwork	0.212
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.054
Data reduction software	XDS
Data scaling software	Aimless (CCP4Interface 7.0.065)
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.840	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.153	1.286
Rmeas	0.159
Rpim	0.043	0.356
Number of reflections	166648	8158
<I/σ(I)>	13.4	2.4
Completeness [%]	100.0	99.9
Redundancy	13.5
CC(1/2)	0.999	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.1 M magnesium chloride hexahydrate, 0.1 M rubidium chloride, 0.1 M PIPES 7.0 and 20 % v/v PEG smear low.