6RI2

Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by chloride anions at sub-atomic resolution. Twentieth structure of the series with 4065 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	56.290, 84.190, 112.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.330 - 1.090
R-factor	0.1293
Rwork	0.128
R-free	0.15296
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e9n
RMSD bond length	0.021
RMSD bond angle	1.926
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	1.120
High resolution limit [Å]	1.090	1.090
Rmeas	0.075	0.853
Number of reflections	220475	16237
<I/σ(I)>	10.3	2
Completeness [%]	99.5	99.9
Redundancy	4.7
CC(1/2)	0.997	0.734

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 NaCl.