7Y99

Crystal Structure Analysis of cp2 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	CCD
Collection date	2021-05-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.987
Spacegroup name	C 2 2 21
Unit cell lengths	68.433, 100.478, 51.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.490 - 1.900
R-factor	0.17538
Rwork	0.174
R-free	0.19217
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.845
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	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.152	0.144	0.492
Rmeas	0.159	0.152	0.512
Rpim	0.045	0.045	0.141
Total number of observations	179227
Number of reflections	14253	783	667
<I/σ(I)>	7.9
Completeness [%]	99.9	99.1	99.9
Redundancy	12.6	11.5	12.8
CC(1/2)	0.975	0.954	0.956

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	Ammonium acetate, BIS-TRIS, MPD