9JVL

Co-crystal structure of PHBDD-M1-L163G-T234A with N-cyclopropyl-4-methylbenzamide

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	2024-05-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	90.254, 124.895, 90.678
Unit cell angles	90.00, 105.69, 90.00

Refinement procedure

Resolution	43.920 - 2.100
R-factor	0.1804
Rwork	0.180
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.917
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.203	0.143	0.606
Rmeas	0.225	0.160	0.678
Rpim	0.096	0.070	0.299
Number of reflections	285846	5672	5539
<I/σ(I)>	4.5
Completeness [%]	99.9	99.9	99.7
Redundancy	5.2	5.2	4.9
CC(1/2)	0.948	0.942	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Bis-Tris, 20% PEGMME5000, pH 6.5