9HMX

Structure of SteB-RipA complex from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.59281
Spacegroup name	C 1 2 1
Unit cell lengths	79.844, 225.049, 70.295
Unit cell angles	90.00, 124.36, 90.00

Refinement procedure

Resolution	58.030 - 2.220
R-factor	0.2072
Rwork	0.206
R-free	0.23720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.880
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	STARANISO (2.3.90)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.020	63.020	2.401
High resolution limit [Å]	2.217	7.096	2.217
Rmerge	0.096	0.051	0.963
Rmeas	0.107	0.058	1.093
Rpim	0.046	0.026	0.506
Total number of observations	162070	7723	6879
Number of reflections	31204	1560	1560
<I/σ(I)>	9.45	23.12	1.53
Completeness [%]	88.5	99.7	51
Completeness (spherical) [%]	61.8	99.7	14.6
Completeness (ellipsoidal) [%]	88.5	99.7	51.0
Redundancy	5.19	4.95	4.41
CC(1/2)	0.996	0.995	0.664
Anomalous completeness (spherical)	60.5	98.7	13.5
Anomalous completeness	86.6	98.7	46.9
Anomalous redundancy	2.7	2.6	2.3
CC(ano)	-0.097	-0.172	-0.046
|DANO|/σ(DANO)	0.7	0.7	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
3.235 Å	0.834, 0.834, 0.834
2.133 Å	0.000, 0.000, 0.000
2.241 Å	-0.552, -0.552, -0.552
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M CdCl2 0.1 M Na Acet pH 4.6 30 %v/v PEG 400