7ARU

L254N mutant of carboxypeptidase T from Thermoactinomyces vulgaris N-sulfamoyl-L-valine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-10
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.8
Spacegroup name	P 63 2 2
Unit cell lengths	158.110, 158.110, 104.042
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.910 - 2.050
R-factor	0.1536
Rwork	0.153
R-free	0.16810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qnv
RMSD bond length	0.005
RMSD bond angle	1.333
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.160
High resolution limit [Å]	2.050	2.050
Rmerge	0.118	0.200
Rmeas	0.121	0.205
Number of reflections	48369	6958
<I/σ(I)>	4.0432	3.37
Completeness [%]	99.9	100
Redundancy	17.22	17.85

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION		293	1.6 Ammonium sulphate