21ZQ

The costructure of MitM and 9epi-mitomycin B with SAH

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 31 2 1
Unit cell lengths	113.706, 113.706, 108.583
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.240 - 3.200
R-factor	0.2177
Rwork	0.212
R-free	0.26920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.309
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.240	3.420
High resolution limit [Å]	3.200	3.200
Rmerge	0.193	0.899
Rmeas	0.199	0.924
Rpim	0.049	0.212
Total number of observations	237397	46531
Number of reflections	13773	2452
<I/σ(I)>	19.7	5.5
Completeness [%]	100.0
Redundancy	17.2	19
CC(1/2)	0.997	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1 M Bis-Tris propane pH 6.0, 0.2 M sodium sulfate, 10% w/v ethylene glycol and 20% w/v PEG 3350