9JVY

Co-crystal structure of PHBDD-M1 with 1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde

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	2022-01-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	88.753, 122.552, 90.229
Unit cell angles	90.00, 105.72, 90.00

Refinement procedure

Resolution	43.250 - 2.140
R-factor	0.1809
Rwork	0.180
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.961
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]	70.860	2.260
High resolution limit [Å]	2.140	2.140
Rmerge	0.112	0.847
Rmeas	0.122	0.927
Rpim	0.049	0.370
Total number of observations	591293	72657
Number of reflections	97012	12059
<I/σ(I)>	10.6	2.2
Completeness [%]	95.4
Redundancy	6.1	6
CC(1/2)	0.998	0.781

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Bis-Tris, 20% PEGMME 5000, pH 7.0