7MGU

Improved ligand discovery using micro-beam data collection at the edge of protein crystals

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 1 21 1
Unit cell lengths	46.410, 38.990, 57.110
Unit cell angles	90.00, 107.64, 90.00

Refinement procedure

Resolution	54.420 - 1.400
R-factor	0.12963
Rwork	0.129
R-free	0.14698
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jic
RMSD bond length	0.027
RMSD bond angle	2.312
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.420	1.440
High resolution limit [Å]	1.400	1.400
Number of reflections	36603	2820
<I/σ(I)>	19.07
Completeness [%]	99.8
Redundancy	6.756
CC(1/2)	0.999	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	1.6 M Sodium Citrate pH 11.2 0.3 M Sodium Chloride