6ITP

Crystal structure of cortisol complexed with its nanobody at pH 3.5

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	2018-11-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97930
Spacegroup name	P 21 3
Unit cell lengths	95.043, 95.043, 95.043
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.603 - 1.572
R-factor	0.1961
Rwork	0.195
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k1k
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.570	3.380	1.570
Rmerge	0.080	0.040	0.650
Rmeas	0.081	0.041	0.659
Rpim	0.013	0.006	0.106
Total number of observations	1584876
Number of reflections	40074	4178	3911
<I/σ(I)>	4.5
Completeness [%]	99.8	99.9	98.3
Redundancy	39.5	38.3	38.3
CC(1/2)		1.000	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.5	293	0.1M Citric acid pH 3.5, 3M NaCl