7YAA

Crystal structure analysis of cp3 bound BCLxl

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	C 2 2 21
Unit cell lengths	69.520, 99.874, 51.197
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.980 - 1.400
R-factor	0.1632
Rwork	0.162
R-free	0.18147
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.072
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.136	0.103	0.596
Rmeas	0.142	0.108	0.625
Rpim	0.040	0.031	0.182
Total number of observations	444458
Number of reflections	35428	1902	1747
<I/σ(I)>	5.7
Completeness [%]	99.4	99	97.4
Redundancy	12.5	12.1	10.4
CC(1/2)	0.992	0.994	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	PEG 400, Tris, Magnesium chloride