6RHP

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. Twenty first structure of the series with 4415 KGy dose (collected after refreezing).

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	56.340, 84.250, 112.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.400 - 1.600
R-factor	0.18078
Rwork	0.179
R-free	0.21483
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e9n
RMSD bond length	0.018
RMSD bond angle	1.835
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	1.640
High resolution limit [Å]	1.600	1.600
Rmeas	0.159	0.900
Number of reflections	69623	5141
<I/σ(I)>	7.8	2
Completeness [%]	97.7	98.9
Redundancy	4.4
CC(1/2)	0.991	0.687

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).