8KB1

Crystal structure of 11JD

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	2023-06-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	87.593, 87.593, 119.023
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.100 - 2.460
R-factor	0.2161
Rwork	0.208
R-free	0.29010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.020
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]	70.550	2.590
High resolution limit [Å]	2.460	2.460
Rmerge	0.130	1.111
Rmeas	0.135	1.150
Rpim	0.035	0.293
Total number of observations	230035	38101
Number of reflections	16047	2514
<I/σ(I)>	16.4	2.8
Completeness [%]	91.2
Redundancy	14.3	15.2
CC(1/2)	0.999	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION		277.15	0.1M HEPES pH 7.5 2.0M Ammonium sulfate