9VMC

PEC4.0-(R)-1e

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	62.237, 83.782, 62.506
Unit cell angles	90.00, 98.73, 90.00

Refinement procedure

Resolution	47.330 - 1.780
R-factor	0.2051
Rwork	0.203
R-free	0.23720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.101
Data reduction software	autoPX
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.780	1.780
Rmerge	0.084	0.412
Rmeas	0.092	0.463
Rpim	0.037	0.206
Number of reflections	60861	4481
<I/σ(I)>	22.55	3.82
Completeness [%]	100.0	99.6
Redundancy	6.17	4.79
CC(1/2)	0.988	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	4 M sodium formate