9JVS

Co-crystal structure of PHBDD-M1 with 4-formyl-N-methylbenzamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-09
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.979
Spacegroup name	I 41 2 2
Unit cell lengths	126.077, 126.077, 116.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.570 - 1.930
R-factor	0.1729
Rwork	0.171
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.876
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.150	2.030
High resolution limit [Å]	1.930	1.930
Rmerge	0.147	1.455
Rmeas	0.150	1.490
Rpim	0.033	0.318
Total number of observations	739037	112098
Number of reflections	34918	5116
<I/σ(I)>	16.2	2.6
Completeness [%]	98.0
Redundancy	21.2	21.9
CC(1/2)	0.999	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M CAPS (pH 10.0-11.0), 1.8-2 M ammonium sulfate, 0.2 M lithium sulphate.