8ZLT

Co-crystal structure of MaDS1 with diene

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	2021-10-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	52.392, 122.632, 84.050
Unit cell angles	90.00, 95.86, 90.00

Refinement procedure

Resolution	46.410 - 2.030
R-factor	0.1683
Rwork	0.167
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.902
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.400	2.080
High resolution limit [Å]	2.030	2.030
Rmerge		0.524
Rmeas		0.568
Rpim		0.217
Number of reflections	67080	4989
<I/σ(I)>	17.54	4.21
Completeness [%]	98.7
Redundancy	6.58
CC(1/2)	0.997	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.2 M Magnesium chloride 0.1 M BIS-TRIS pH 6.5 25% PEG 3350 additive: 0.1M Glycine