7LD8

Crystal Structure of Putative non-heme bromoperoxidase BpoC from Mycobacterium tuberculosis H37Rv

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	2020-12-10
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	48.550, 113.500, 43.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.370 - 1.500
R-factor	0.1362
Rwork	0.134
R-free	0.17780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hss
RMSD bond length	0.005
RMSD bond angle	0.759
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.19rc4-4035)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.039	0.024	0.323
Rmeas	0.042	0.026	0.352
Number of reflections	38202	511	2516
<I/σ(I)>	28.16	56.25	5.37
Completeness [%]	97.3	97.5	88
Redundancy	7.164	6.002	6.179
CC(1/2)	1.000	0.999	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	287	MytuD.00095.b.B1.PW38899[Barcode: 318836d7, PuckID: neu1-3, Cryo: 20% EG, Concentration: 18 mg/mL] 100 mM Sodium Citrate/Citric Acid pH 5.5, 20% (w/v) PEG 3000