9JW2

Crystal structure of PHBDD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-08
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0
Spacegroup name	I 41 2 2
Unit cell lengths	126.392, 126.392, 117.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.690 - 3.120
R-factor	0.1875
Rwork	0.179
R-free	0.26070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.165
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.170	3.290
High resolution limit [Å]	3.120	3.120
Rmerge	0.436	1.670
Rmeas	0.455	1.737
Rpim	0.127	0.474
Total number of observations	107579	16647
Number of reflections	8669	1255
<I/σ(I)>	8.9	3.6
Completeness [%]	98.4
Redundancy	12.4	13.3
CC(1/2)	0.988	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.8 M ammonium citrate tribasic (pH 7.0)