7ZM3

Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclipostin-like inhibitor CyC17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980114
Spacegroup name	P 2 2 21
Unit cell lengths	76.958, 87.404, 106.128
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.360 - 1.810
R-factor	0.1839
Rwork	0.182
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7zjt
RMSD bond length	0.009
RMSD bond angle	1.517
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.360	45.360	1.850
High resolution limit [Å]	1.810	9.040	1.810
Rmerge	0.118	0.034	1.390
Rmeas	0.122	0.036	1.449
Rpim	0.033	0.010	0.404
Total number of observations		6947	45791
Number of reflections	66020	621	3704
<I/σ(I)>	16.5	50.1	2
Completeness [%]	99.8	99.2	96
Redundancy	13.4	11.2	12.4
CC(1/2)	0.999	0.999	0.638

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	MES Na 0.1 M NH4SO4 1.656 M PEG400 6.88%