5J1Q

Carboxypeptidase B with Sulphamoil Phenylalanine

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	2014-12-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.8
Spacegroup name	P 41 21 2
Unit cell lengths	78.930, 78.930, 100.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.740
R-factor	0.14848
Rwork	0.147
R-free	0.18199
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z65
RMSD bond length	0.007
RMSD bond angle	1.306
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.830
High resolution limit [Å]	1.740	1.740
Rmerge	0.099	0.310
Number of reflections	32582
<I/σ(I)>	5.0365	2.39
Completeness [%]	98.0	99.24
Redundancy	25.2	24.76
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION		293	PEG 8000, Na-cacodylate, ZnAc2