9UM8

CaPETaseM9 + P289E 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	40.990, 112.019, 113.524
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.250 - 1.220
R-factor	0.17606
Rwork	0.175
R-free	0.19077
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7yme
RMSD bond length	0.012
RMSD bond angle	1.965
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	1.240
High resolution limit [Å]	1.220	3.310	1.220
Rmerge	0.113	0.084	0.470
Rmeas	0.120	0.087	0.520
Rpim	0.037	0.024	0.218
Total number of observations	1071403
Number of reflections	145353	8246	6579
<I/σ(I)>	16.2
Completeness [%]	93.5	99.6	84.8
Redundancy	7.4	12.5	4.7
CC(1/2)	0.993	0.997	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG 3350, 0.04M Citricacid, 0.06 M BIS-TRIS propane pH 6.4