7BN5

Notum fragment_1 (2-(isoquinolin-1-ylsulfanyl)acetic acid)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97951
Spacegroup name	P 21 21 21
Unit cell lengths	59.580, 71.270, 78.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.870 - 2.220
R-factor	0.2147
Rwork	0.213
R-free	0.25470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uz1
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.580	2.260
High resolution limit [Å]	2.220	2.220
Number of reflections	17080	768
<I/σ(I)>	20.7
Completeness [%]	99.6
Redundancy	12.1
CC(1/2)	0.999	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	1.5 M Ammonium Sulphate 0.1 M Sodium Citrate, pH4.2