7BM3

Notum Rosmarinic acid 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	2017-02-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9282
Spacegroup name	P 21 21 21
Unit cell lengths	60.140, 73.800, 79.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.940 - 1.400
R-factor	0.1947
Rwork	0.193
R-free	0.22060
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]	79.040	1.420
High resolution limit [Å]	1.400	1.400
Number of reflections	69868	3443
<I/σ(I)>	14.7
Completeness [%]	99.9
Redundancy	13.1
CC(1/2)	0.999	0.420

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