5IBO

1.95A resolution structure of NanoLuc luciferase

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	2013-02-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 2
Unit cell lengths	60.436, 62.658, 96.835
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.417 - 1.950
R-factor	0.1913
Rwork	0.188
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In-house Selenomethionine Structure
RMSD bond length	0.012
RMSD bond angle	1.098
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.4)
Refinement software	PHENIX ((dev_2356: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.420	48.420	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.079	0.020	0.856
Rmeas	0.086
Rpim	0.034
Total number of observations	171068
Number of reflections	27490
<I/σ(I)>	17.4
Completeness [%]	99.9	99.2	100
Redundancy	6.2	5.6	6.1
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG 3350, 200 mM ammonium nitrate