9UM3

CaPETaseM9 SEC loop of 6CLb 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	CCD
Collection date	2023-06-24
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	C 1 2 1
Unit cell lengths	139.039, 83.691, 79.020
Unit cell angles	90.00, 90.65, 90.00

Refinement procedure

Resolution	28.740 - 2.010
R-factor	0.17778
Rwork	0.175
R-free	0.21901
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7yme
RMSD bond length	0.007
RMSD bond angle	1.630
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.098	0.063	0.329
Rmeas	0.115	0.075	0.386
Rpim	0.060	0.041	0.199
Total number of observations	222149
Number of reflections	60096	2957	2992
<I/σ(I)>	14.5
Completeness [%]	99.6	95.4	99.7
Redundancy	3.7	3.3	3.7
CC(1/2)	0.984	0.989	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG 8000, 100 mM Tris base/ Hydrochloric acid pH 8.5, 200mM Magnesium chloride