5IF6

Structure of a computationally designed 17-OHP binder

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	80.020, 100.787, 118.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.683 - 2.501
R-factor	0.2147
Rwork	0.213
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a15
RMSD bond length	0.003
RMSD bond angle	0.793
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.072	0.040	0.608
Rmeas	0.077	0.043	0.664
Rpim	0.029	0.016	0.261
Total number of observations	236301
Number of reflections	33459
<I/σ(I)>	14.4
Completeness [%]	99.6	99.7	96.5
Redundancy	7.1	6.7	6.4
CC(1/2)		0.999	0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	295	0.1 M Sodium acetate pH 4.5 + 15% PEG3000