5IER

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 31 2 1
Unit cell lengths	78.832, 78.832, 184.478
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.245 - 2.005
R-factor	0.1791
Rwork	0.178
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a15
RMSD bond length	0.003
RMSD bond angle	0.688
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.067	0.044	0.369
Rmeas	0.071
Rpim	0.022
Total number of observations	464654
Number of reflections	45418
<I/σ(I)>	14.8
Completeness [%]	100.0	99.8	99.8
Redundancy	10.2	10.1	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES sodium pH 7.5, 1% PEG400, 2.0 M Ammonium sulfate