7BND

Notum_Fragment41 (N-methyl-4,5-dihydronaphtho,2-bthiophene-2-carboxamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	59.620, 72.220, 78.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.530 - 2.100
R-factor	0.205
Rwork	0.203
R-free	0.24640
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]	78.750	2.140
High resolution limit [Å]	2.100	2.100
Number of reflections	20419	960
<I/σ(I)>	12.6
Completeness [%]	99.8
Redundancy	10.7
CC(1/2)	0.998	0.444

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