Sparse estimation for structural variability

Table 1 Summary of the models obtained using real diffraction data.

PDB id	1ew4	1q4r	3di9	9ilb	1a3s
Resolution(Å)	1.4	1.9	2.0	2.3	2.8
No. Of reflections	22183	7578	22017	9535	5605
PDB R	0.206	0.187	0.244	0.156	0.176
PDB R_free	0.229	0.245	0.264	0.193	0.236
	0.228	0.216	0.237	0.193	0.240
Ensemble Size	77	4	40	5	11
RMSD (Å)	0.792-1.13	0.678-0.859	0.728-1.085	0.805-1.413	0.826-1.238

PDB R and R_freeare calculated after 6 iterations of optimization in PHENIX [25]. These may differ from published values. "No. of reflections" gives the total number of experimental observations (i.e. intensity measurements). measures the collective ability of the ensemble to represent the data. is calculated in the same way as R_free, except that amplitudes of structure factors averaged over the ensemble are used to calculate the residual [7]. Small RMSD ranges observed for the ensemble highlight the challenges of identifying true variability in real data.

ISSN: 1748-7188