8RLJ

Structure of the apo form of PIB-1 in an Orthorombic space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.040248
Spacegroup name	P 21 21 21
Unit cell lengths	77.760, 100.821, 269.665
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.550 - 2.450
R-factor	0.2227
Rwork	0.222
R-free	0.27050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.112
Data reduction software	autoPROC
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (dev_4746)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.550	2.600
High resolution limit [Å]	2.450	2.450
Number of reflections	78813	12543
<I/σ(I)>	5.82	0.86
Completeness [%]	99.8	35.6
Redundancy	6.7	6.89
CC(1/2)	0.987	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M TRIS-HCl buffer at pH 8.6 containing 17.5% PEG 4000 and 0.2 M CaCl2