9VVE

Inhibition of PDE4 by Inhaled Small Molecules in COPD

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	2022-09-28
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.97914
Spacegroup name	C 2 2 21
Unit cell lengths	66.679, 138.953, 216.685
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.720 - 3.510
R-factor	0.176
Rwork	0.173
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.708
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	9.480	3.560
High resolution limit [Å]	3.500	7.530	3.500
Rmerge	0.203	0.064	0.748
Rmeas	0.231	0.073	0.851
Rpim	0.108	0.033	0.394
Total number of observations	50946
Number of reflections	11971	615	580
<I/σ(I)>	3.6
Completeness [%]	92.5	90.2	94.3
Redundancy	4.3	4.7	4.4
CC(1/2)	0.965	0.993	0.568

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.2 M Sodium tartrate dibasic dihydrate, 20% w/v Polyethylene glycol 3,350