5WR3

Thermolysin, SFX liganded form with water-based carrier

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL3
Synchrotron site	SACLA
Beamline	BL3
Temperature [K]	300
Detector technology	CCD
Collection date	2015-05-19
Detector	MPCCD
Wavelength(s)	1.77
Spacegroup name	P 61 2 2
Unit cell lengths	93.590, 93.590, 131.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.100 - 2.100
R-factor	0.128
Rwork	0.126
R-free	0.16000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ow3
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.800	2.170
High resolution limit [Å]	2.100	2.100
Number of reflections	20466
<I/σ(I)>	9	3.7
Completeness [%]	100.0	100
Redundancy	596.2	171.2
CC(1/2)	0.981	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.5	277	PEG2000MME, MES, CaCl2