9FJ7

Nuclease NucB from Bacillus licheniformis mutant N117Q

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	53.497, 53.497, 84.596
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.330 - 1.250
R-factor	0.12909
Rwork	0.125
R-free	0.16305
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.825
Data reduction software	XDS (20210323)
Data scaling software	XSCALE (20210323)
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.330	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.067	1.659
Rmeas	0.071	1.752
Rpim	0.023	0.556
Number of reflections	39455	1926
<I/σ(I)>	22.4	1.7
Completeness [%]	100.0	100
Redundancy	9.5	9.7
CC(1/2)	0.998	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	protein concentration was 18 mg/ml; storage buffer: 20mM Tris pH 8.0, 100mM NaCl; reservoir solution: 0.1 M 1,6-Hexanediol 0.1 M 1-Butanol 0.1 M 1,2-Propanediol 0.1 M 2-Propanol 0.1 M 1,4-Butanediol 0.1 M 1,3-Propanediol 0.85 M Tris and Bicine pH 8.5 10.5 % v/v 2-Methyl- -2,4,-pentanediol 10.5 % PEG 1000 10.5 % w/v PEG 3350