22AQ

The costructure of MitM and dehydromitomycin B with SAH

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97907
Spacegroup name	P 31 2 1
Unit cell lengths	113.027, 113.027, 108.158
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	72.580 - 3.020
R-factor	0.2484
Rwork	0.241
R-free	0.31110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8zc8
RMSD bond length	0.009
RMSD bond angle	1.341
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]	97.880	3.190
High resolution limit [Å]	3.020	3.020
Rmerge	0.131	1.011
Rmeas	0.135	1.050
Rpim	0.033	0.281
Total number of observations	269917	30864
Number of reflections	16030	2293
<I/σ(I)>	16.4	2.8
Completeness [%]	100.0
Redundancy	16.8	13.5
CC(1/2)	0.999	0.957

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1 M Bis-Tris propane (pH 6.5), 0.2 M sodium sulfate, 10% w/v ethylene glycol and 20% w/v PEG 3350