7MJB

Crystal Structure of Nanoluc Luciferase Mutant R164Q

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	60.180, 62.045, 97.304
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.510 - 1.700
R-factor	0.1739
Rwork	0.173
R-free	0.19950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ibo
RMSD bond length	0.008
RMSD bond angle	1.352
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.038	0.026	1.114
Rmeas	0.042	0.029	1.221
Rpim	0.017	0.012	0.496
Number of reflections	40852	2219	2016
<I/σ(I)>	11.6		1.7
Completeness [%]	99.9	99.3	100
Redundancy	5.7	5.3	5.9
CC(1/2)	0.996	0.998	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	Protein: 0.2 ul of 9 mg/ml in 20 mM HEPES pH 7.5, 150 mM NaCl, 10% Glycerol, 0.1% Sodium Azide and 0.5 mM TCEP. Precipitant: 0.2uL 0.2M Na nitrate, 20%w/v PEG 3350 (MCSG Suite 2 #34). Cryo-protection: air-drying (slow dehydration)