23SI

Hen Egg-White Lysozyme (HEWL) complexed with Trans-Ferulic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER X8 PROTEUM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-06
Detector	Bruker PHOTON III
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	78.064, 78.064, 37.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.126 - 1.500
R-factor	0.199
Rwork	0.196
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.020
Data reduction software	PROTEUM PLUS
Data scaling software	PROTEUM PLUS
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.320	1.600
High resolution limit [Å]	1.500	1.500
Rmerge	0.178	1.007
Number of reflections	35068	6203
<I/σ(I)>	9.14
Completeness [%]	99.9	100
Redundancy	18.92	14.25
CC(1/2)		0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1M Na-acetate pH 4.5, 6.5% (w/v) NaCl