7RB1

Isocitrate Lyase-1 from Mycobacterium tuberculosis covalently modified by 5-descarboxy-5-nitro-D-isocitric acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	170
Detector technology	PIXEL
Collection date	2020-11-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	75.068, 140.301, 160.693
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.570 - 1.900
R-factor	0.1722
Rwork	0.171
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vb9
RMSD bond length	0.009
RMSD bond angle	1.038
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.000	80.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.178	0.097	1.600
Rmeas	0.194	0.107	1.755
Rpim	0.076	0.043	0.714
Total number of observations	861565
Number of reflections	133991	7117	6620
<I/σ(I)>	4
Completeness [%]	99.7	99.4	99.6
Redundancy	6.4	6.3	5.9
CC(1/2)		0.987	0.421

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M Tris-HCl (pH 8.0), 0.2 M sodium acetate, and 20-30% PEG4000