9XUA

Hen Egg-White Lysozyme (HEWL) complexed with Caffeine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER X8 PROTEUM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-28
Detector	Bruker PHOTON III
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	78.687, 78.687, 37.113
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.820 - 1.400
R-factor	0.1439
Rwork	0.141
R-free	0.17880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.951
Data reduction software	PROTEUM PLUS
Data scaling software	PROTEUM PLUS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.330	1.450
High resolution limit [Å]	1.400	1.400
Rmerge		0.825
Rmeas	0.122	0.918
Rpim		0.385
Number of reflections	43815	2319
<I/σ(I)>	13.43
Completeness [%]	99.1	100
Redundancy	11.3
CC(1/2)		0.440

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