8AQ6

NanoLuc luciferase with bound furimamide in surface allosteric site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-14
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.9999
Spacegroup name	C 1 2 1
Unit cell lengths	86.910, 87.489, 191.761
Unit cell angles	90.00, 90.09, 90.00

Refinement procedure

Resolution	47.940 - 1.690
R-factor	0.1369
Rwork	0.135
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b0u
RMSD bond length	0.016
RMSD bond angle	2.152
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.940	1.730
High resolution limit [Å]	1.690	1.690
Rmerge	0.066
Number of reflections	158483	14059
<I/σ(I)>	9.7
Completeness [%]	99.3
Redundancy	3.4
CC(1/2)	0.996	0.503

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	293.15	200 mM MgCl2, 100 mM KCl, 25 mM Na acetate pH = 4.0, PEG 400