6RI8

Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by fluoride anions at sub-atomic resolution. Third structure of the series with 800 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	56.180, 84.200, 112.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.350 - 0.950
R-factor	0.10616
Rwork	0.106
R-free	0.11854
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e9n
RMSD bond length	0.016
RMSD bond angle	1.806
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	0.970
High resolution limit [Å]	0.950	0.950
Rmeas	0.077	0.698
Number of reflections	323608	20118
<I/σ(I)>	11.6	1.9
Completeness [%]	97.2	82.3
Redundancy	4.4
CC(1/2)	0.996	0.716

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.