5FNC

Dynamic Undocking and the Quasi-Bound State as tools for Drug Design

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER D8 VENTURE TXS GENERATOR
Temperature [K]	100
Detector technology	CMOS
Collection date	2014-12-08
Detector	BRUKER PHOTON 100
Spacegroup name	I 2 2 2
Unit cell lengths	66.872, 90.285, 98.332
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.520 - 2.200
R-factor	0.19358
Rwork	0.191
R-free	0.24039
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wi6
RMSD bond length	0.018
RMSD bond angle	1.920
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	AMoRE
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.510	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.080	0.320
Number of reflections	15401
<I/σ(I)>	11.17	2.94
Completeness [%]	99.5	96.3
Redundancy	4.27	2.94

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5