7SNT

2.20A Resolution Structure of NanoLuc Luciferase with Bound Substrate Analog 3-methoxy-furimazine

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	2013-04-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	93.648, 61.249, 64.664
Unit cell angles	90.00, 102.04, 90.00

Refinement procedure

Resolution	42.120 - 2.200
R-factor	0.2134
Rwork	0.211
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ibo
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.4)
Refinement software	PHENIX (dev_4289)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.790	45.790	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.090	0.040	0.625
Rmeas	0.107	0.049	0.744
Rpim	0.058	0.027	0.399
Total number of observations	61036	946	5328
Number of reflections	18190	281	1575
<I/σ(I)>	9.4	25.2	2
Completeness [%]	99.3	98.3	98.9
Redundancy	3.4	3.4	3.4
CC(1/2)	0.995	0.994	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	1.0 M sodium citrate dibasic, 0.1 M Tris, 0.2 M NaCl