6MBN

LptB E163Q in complex with ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9793
Spacegroup name	C 2 2 21
Unit cell lengths	65.351, 137.585, 100.971
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.852 - 1.957
R-factor	0.1888
Rwork	0.187
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p33
Data reduction software	XDS
Data scaling software	Aimless (0.5.23)
Phasing software	PHASER (2.8.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.970	100.970	2.010
High resolution limit [Å]	1.960	8.970	1.960
Rmerge	0.114	0.022	1.476
Rmeas	0.133	0.026	1.751
Rpim	0.068	0.013	0.925
Total number of observations	118625	1276	7336
Number of reflections	32858	379	2206
<I/σ(I)>	9.4	34.1	0.9
Completeness [%]	99.2	95.5	94.8
Redundancy	3.6	3.4	3.3
CC(1/2)	0.997	0.999	0.381

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	27.5% PEG 4000, 0.6M NaCl, 50mM MES pH = 7.0, 2mM ATP, 1mM EDTA