4DJ5

Proteinase K by Langmuir-Blodgett Hanging Drop Method at 1.8A resolution for Unique Water Distribution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97633
Spacegroup name	P 43 21 2
Unit cell lengths	67.950, 67.950, 102.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.050 - 1.800
R-factor	0.1587
Rwork	0.156
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.880
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.581	24.054	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.092	0.108
Total number of observations		4616	21856
Number of reflections	22770
<I/σ(I)>	17	5.7	5.1
Completeness [%]	99.6	94.9	100
Redundancy	6.6	5.9	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1