6TUZ

Theophylline-Notum complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	60.425, 73.141, 78.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.633 - 1.240
R-factor	0.2021
Rwork	0.201
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r8p
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX (v1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.880	1.260
High resolution limit [Å]	1.240	1.240
Number of reflections	1189310	4742
<I/σ(I)>	13.1
Completeness [%]	99.6
Redundancy	11.4
CC(1/2)	0.998	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	300	1.5 M Ammonium sulphate 0.1 M sodium citrate pH4.2