6RLI

The structure of the self-assembled 3fPizza6-SH crystal

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	2018-04-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	42.029, 42.114, 42.194
Unit cell angles	100.57, 100.41, 100.07

Refinement procedure

Resolution	40.460 - 1.150
R-factor	0.2015
Rwork	0.201
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ww9
RMSD bond length	0.005
RMSD bond angle	0.778
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.460	1.170
High resolution limit [Å]	1.150	1.150
Rpim		0.175
Number of reflections	13784	4510
<I/σ(I)>	10.6	3.8
Completeness [%]	87.8	93
Redundancy	3.8	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	20mM HEPES pH8