6RHO

Single crystal serial study of the X-ray induced enzymatic reduction of molecular oxygen to water for laccase from Steccherinum murashkinskyi 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	56.430, 84.300, 112.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.500 - 1.070
R-factor	0.12709
Rwork	0.126
R-free	0.14252
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e9n
RMSD bond length	0.019
RMSD bond angle	1.843
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	1.100
High resolution limit [Å]	1.070	1.070
Rmeas	0.083	0.839
Number of reflections	235403	17266
<I/σ(I)>	9.7	1.8
Completeness [%]	99.7	99.8
Redundancy	4.6
CC(1/2)	0.996	0.662

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).