6RI6

Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by fluoride anions at sub-atomic resolution. Second structure of the series with 400 KGy dose.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.886
Spacegroup name	P 21 21 21
Unit cell lengths	56.150, 84.180, 112.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.340 - 0.930
R-factor	0.10617
Rwork	0.106
R-free	0.11737
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e9n
RMSD bond length	0.015
RMSD bond angle	1.808
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.000	0.950
High resolution limit [Å]	0.930	0.930
Rmeas	0.081	0.650
Number of reflections	338872	18963
<I/σ(I)>	11.4	1.8
Completeness [%]	95.6	72.7
Redundancy	4.3
CC(1/2)	0.995	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4	294	CRYSTALLIZATION CONDITIONS: PROTEIN SOLUTION (12MG/ML, 20 MM K-PHOSPHATE BUFFER, PH 6.5) RESERVOIR SOLUTION (0.1 M CITRATE-PHOSPHATE BUFFER PH 4.0, 0.2 M AMMONIUM ACETATE, 25% PEG 4000). Before collecting the diffraction data, the crystal was soaked in reservoir solution containing 0.1 M NaF.