9UM6

CaPETaseM9 SEC loop of 10CL+E289P variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-18
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	41.134, 116.359, 142.276
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.080 - 1.660
R-factor	0.18621
Rwork	0.185
R-free	0.20891
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7yme
RMSD bond length	0.012
RMSD bond angle	1.984
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.690
High resolution limit [Å]	1.660	4.500	1.660
Rmerge	0.149	0.112	0.491
Rmeas	0.155	0.117	0.520
Rpim	0.043	0.033	0.167
Total number of observations	1017168
Number of reflections	81578	4405	3991
<I/σ(I)>	10.8
Completeness [%]	99.9	99.6	99.5
Redundancy	12.5	12.2	9.4
CC(1/2)	0.987	0.995	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	12% (w/v) PEG 3350, 4% (v/v) tacsimate pH 4.0