7CHI

crystal structure of pco5

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	2020-06-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 41 21 2
Unit cell lengths	67.720, 67.720, 128.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.717 - 2.502
R-factor	0.1845
Rwork	0.180
R-free	0.22620
Structure solution method	SAD
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	CRANK2
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.135	1.625
Number of reflections	19655	1064
<I/σ(I)>	32.6	4
Completeness [%]	100.0
Redundancy	24.4
CC(1/2)	0.985	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.1	12% PEG20000, 0.1M MES monohydrate pH 6.5