8AR9

Crystal to structure pipeline for ambient temperature, in situ crystallography at beamline VMXi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE VMXi
Synchrotron site	Diamond
Beamline	VMXi
Temperature [K]	291
Detector technology	PIXEL
Collection date	2021-05-14
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	0.7749
Spacegroup name	C 1 2 1
Unit cell lengths	99.986, 54.822, 44.299
Unit cell angles	90.00, 119.52, 90.00

Refinement procedure

Resolution	46.380 - 2.360
R-factor	0.207
Rwork	0.204
R-free	0.25790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4acj
RMSD bond length	0.002
RMSD bond angle	0.575
Data reduction software	xia2.multiplex
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.390	2.400
High resolution limit [Å]	2.360	2.360
Rmerge	0.483	2.335
Rpim	0.130	0.654
Number of reflections	33925	420
<I/σ(I)>	5.7
Completeness [%]	92.5
Redundancy	13.9
CC(1/2)	0.949	0.261

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M di ammonium hydrogen citrate, 20% w/v PEG 3350