5I3A

Crystal Structure of tyrosinase from Bacillus megaterium with configuration A of hydroquinone inhibitor in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	69.648, 74.360, 120.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.538 - 2.200
R-factor	0.2018
Rwork	0.200
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p6r
RMSD bond length	0.002
RMSD bond angle	0.734
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.334	35.543	2.090
High resolution limit [Å]	1.982	6.270	1.980
Rmerge		0.072	0.387
Rmeas	0.086	0.076	0.403
Rpim	0.024	0.022	0.110
Total number of observations	558159	18281	83538
Number of reflections	44300
<I/σ(I)>	18.2	34.4	6.2
Completeness [%]	99.9	99.5	100
Redundancy	12.6	11.8	13.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	PEG8000, sodium cacodylate