6TYJ

Crystal structure of zinc-bound Hemerythrin HHE cation binding domain-containing protein (soak): Rv2633c homolog from Mycobacterium kansasii

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	2019-07-25
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 31 2 1
Unit cell lengths	52.230, 52.230, 104.650
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.230 - 1.600
R-factor	0.1802
Rwork	0.177
R-free	0.20760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pie apo structure
RMSD bond length	0.008
RMSD bond angle	0.895
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.050	0.035	0.558
Rmeas	0.052	0.038	0.605
Number of reflections	22570	312	1653
<I/σ(I)>	24.28	48.96	3.19
Completeness [%]	100.0	98.4	100
Redundancy	10.2	7.981	6.693
CC(1/2)	0.999	0.998	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	Optimization screen around condition MCSG1-H6, well C1: 3.0M sodium formate, 100mM Sodium acetate / HCl pH 4.43: MykaA.20209.a.B11.PB00104 at 22mg/ml, iron-containing red protein: O/N soak with 5mM ZnCl2: cryo: direct: tray 311000c1: puck ydb7-6