6PI4

Crystal structure of ATP synthase epsion chain ATP synthase epsilon chain (ATP synthase F1 sector epsilon subunit) (F-ATPase epsilon subunit) from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-09
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	53.870, 75.320, 71.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.817 - 2.100
R-factor	0.2261
Rwork	0.220
R-free	0.28310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MR-Rosetta using top 8 hhm hits: 6FOC_H 1FS0_E 6FKF_E 5IK2_P 5DN6_I 5ZWL_E 2E5Y_H 6F5D_H
RMSD bond length	0.007
RMSD bond angle	0.806
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MR-Rosetta
Refinement software	PHENIX ((dev_3500))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.817	43.817	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.054	0.027	0.538
Rmeas	0.059	0.030	0.587
Total number of observations	52850
Number of reflections	8662	105	631
<I/σ(I)>	17.28	49.05	3.48
Completeness [%]	99.1	89	98.9
Redundancy	6.101	5.295	6.225
CC(1/2)	0.999	0.997	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	RigakuReagents JCSG+ screen, B10: 50% PEG 200, 200mM MgCl2, 100mM sodium cacodylate pH 6.5: MysmA.18337.a.B1.PS38196 at 17.3mg/ml + 6mM MgCl2 + 6mM ATP. Cryo: direct: tray 290121 B10: puck nww5-5