8HM4

Crystal structure of PPIase

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	2022-09-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	82.425, 126.087, 130.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.440 - 3.790
R-factor	0.2861
Rwork	0.284
R-free	0.30160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.337
Data reduction software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.440	3.930
High resolution limit [Å]	3.790	3.790
Rpim	0.038	0.397
Number of reflections	13967	1342
<I/σ(I)>	15.6
Completeness [%]	99.3
Redundancy	6.6
CC(1/2)	0.980	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1M sodium citrate, 0.1M sodium chloride, 0.2M ammonium sulfate, 20% PEG2000