8Z52

Hen Egg-White Lysozyme (HEWL) complexed with Theophylline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER X8 PROTEUM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-14
Detector	Bruker PHOTON III
Wavelength(s)	1.5
Spacegroup name	P 43 21 2
Unit cell lengths	78.378, 78.378, 36.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.740 - 1.480
R-factor	0.1815
Rwork	0.178
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.690
Data reduction software	PROTEUM PLUS
Data scaling software	PROTEUM PLUS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.159	1.540
High resolution limit [Å]	1.480	1.480
Rmerge	0.093	0.811
Rmeas	0.101	0.929
Rpim	0.040	0.440
Number of reflections	19519	3246
<I/σ(I)>	11.5	1.8
Completeness [%]	99.1	91.1
Redundancy	6.3	4.5
CC(1/2)	0.998	0.183

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