7DLI

Crystal structure of mouse CRY1 in complex with KL001 compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-30
Detector	Bruker DIP-6040
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	78.598, 134.824, 145.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.170 - 2.200
R-factor	0.1921
Rwork	0.190
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kx4
RMSD bond length	0.008
RMSD bond angle	0.932
Data reduction software	xia2 (0.6.467)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.380	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.072	0.368
Rmeas	0.081	0.415
Rpim	0.036	0.188
Number of reflections	78355	11226
<I/σ(I)>	12.2	4.8
Completeness [%]	99.2	98.7
Redundancy	5.2	5.2
CC(1/2)	0.997	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	22% (w/v) PEG3350, 3% (v/v) ethylene glycol, 0.2 M NH4Cl