6ITQ

Crystal structure of cortisol complexed with its nanobody at pH 10.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	93.870, 48.816, 109.333
Unit cell angles	90.00, 110.66, 90.00

Refinement procedure

Resolution	43.917 - 1.526
R-factor	0.2243
Rwork	0.223
R-free	0.25620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k1k
RMSD bond length	0.006
RMSD bond angle	0.913
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.920	43.920	1.610
High resolution limit [Å]	1.526	4.830	1.530
Rmerge	0.208	0.156	0.852
Rmeas	0.230	0.170	0.932
Rpim	0.095	0.067	0.372
Number of reflections	68100	2301	9886
<I/σ(I)>	7.7
Completeness [%]	96.7	98.7	96.9
Redundancy	6.3	6.5	6.6
CC(1/2)	0.916	0.968	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10.5	293	2M Ammonium sulfate, 0.1M CAPS/Sodium hydroxide pH 10.5, 0.2M Lithium Sulfate