6B88

E. coli LepB in complex with GNE0775 ((4S,7S,10S)-10-((S)-4-amino-2-(2-(4-(tert-butyl)phenyl)-4-methylpyrimidine-5-carboxamido)-N-methylbutanamido)-16,26-bis(2-aminoethoxy)-N-(2-iminoethyl)-7-methyl-6,9-dioxo-5,8-diaza-1,2(1,3)-dibenzenacyclodecaphane-4-carboxamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-11
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	I 4
Unit cell lengths	109.980, 109.980, 116.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.990 - 2.407
R-factor	0.2397
Rwork	0.238
R-free	0.26460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t7d
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.969	79.969	2.379
High resolution limit [Å]	2.372	10.998	2.372
Rmerge	0.199	0.082	1.304
Rmeas	0.235	0.098	1.556
Rpim	0.124	0.052	0.840
Total number of observations	96782	1029	812
Number of reflections	27848	296	251
<I/σ(I)>	4.4	11.5	0.9
Completeness [%]	99.1	98.3	95.4
Redundancy	3.5	3.5	3.2
CC(1/2)	0.982	0.988	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.5	292	30% PEG 300, 0.1 M Sodium Acetate pH 4.5