9KPV

Crystal structure of enzyme

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	2024-01-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	204.343, 78.803, 167.110
Unit cell angles	90.00, 123.68, 90.00

Refinement procedure

Resolution	48.940 - 2.510
R-factor	0.2069
Rwork	0.205
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.053
Data scaling software	HKL-3000
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.209	0.137	0.664
Rmeas	0.227	0.151	0.718
Rpim	0.087	0.061	0.271
Total number of observations	511064
Number of reflections	75645	3934	3816
<I/σ(I)>	2.8
Completeness [%]	99.8	100	99.6
Redundancy	6.8	6.2	6.9
CC(1/2)	0.937	0.952	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1M Calcium acetate hydrate, 0.1M MES PH=6.0, 15% v/vPEG 400