6P01

Apo structure of the E52D mutant of ANT-4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	56.340, 97.040, 100.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.185 - 1.890
R-factor	0.1772
Rwork	0.176
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kny
RMSD bond length	0.008
RMSD bond angle	1.147
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.190	1.930
High resolution limit [Å]	1.890	1.890
Rmerge	0.123	0.634
Rmeas	0.135	0.695
Rpim	0.054	0.281
Number of reflections	45256	2873
<I/σ(I)>	10.6	3
Completeness [%]	99.9	99.9
Redundancy	6.1	6
CC(1/2)	0.994	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		285	16-18% PEG 8K, 0.1 M Tris pH 7.5-8.0, 0.1-0.2 M MgCl2.