7SNW

1.80A Resolution Structure of NanoLuc Luciferase with Bound Inhibitor PC 16026576

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	I 1 2 1
Unit cell lengths	60.561, 110.661, 161.141
Unit cell angles	90.00, 99.38, 90.00

Refinement procedure

Resolution	35.930 - 1.800
R-factor	0.1591
Rwork	0.158
R-free	0.17510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ibo
Data reduction software	XDS
Data scaling software	Aimless (0.3.8)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (dev_4289)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.410	45.410	1.830
High resolution limit [Å]	1.800	9.860	1.800
Rmerge	0.046	0.024	0.734
Total number of observations	324618	1964	15926
Number of reflections	96289	581	4769
<I/σ(I)>	15.9	51.5	1.7
Completeness [%]	99.5	93.2	99.9
Redundancy	3.4	3.4	3.3
CC(1/2)	0.999	0.999	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	1.8 M Magnesium Sulfate, 0.1 M Bis-Tris Propane