6F1F

The methylene thioacetal BPTI (Bovine Pancreatic Trypsin Inhibitor) mutant structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967
Spacegroup name	P 64 2 2
Unit cell lengths	95.510, 95.510, 157.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.808 - 1.716
R-factor	0.1901
Rwork	0.189
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hex
RMSD bond length	0.011
RMSD bond angle	1.548
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.770	1.820
High resolution limit [Å]	1.716	1.716
Rmerge	0.074	1.739
Number of reflections	45433	6781
<I/σ(I)>	34.98	2.25
Completeness [%]	98.9	93.3
Redundancy	40	39.9
CC(1/2)	1.000	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2M AmSO4