6XRO

Crystal structure of GlpG in complex with peptide boronate inhibitor, Ac-KRFRSMQYSA-B(OH)2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9718
Spacegroup name	H 3 2
Unit cell lengths	111.710, 111.710, 124.380
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.084 - 2.300
R-factor	0.2104
Rwork	0.208
R-free	0.24740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ic8
RMSD bond length	0.016
RMSD bond angle	0.978
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.030	2.030
Rmerge	0.062	0.714
Number of reflections	18403	662
<I/σ(I)>	8.5	1.84
Completeness [%]	94.6	67.8
Redundancy	5.7	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris, pH 8.5, 3 M sodium nitrate, 15% glycerol