7BNB

Notum fragment_50 (3-(quinazolin-4-ylsulfanyl)propanoic acid)

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	2017-02-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9282
Spacegroup name	P 21 21 21
Unit cell lengths	60.577, 72.992, 79.079
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.640 - 1.160
R-factor	0.1976
Rwork	0.196
R-free	0.22230
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]	72.990	1.180
High resolution limit [Å]	1.160	1.160
Number of reflections	121551	5896
<I/σ(I)>	12
Completeness [%]	100.0
Redundancy	12
CC(1/2)	1.000	0.503

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