5TP0

Human mesotrypsin in complex with diminazene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	40.916, 64.443, 80.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.240 - 1.250
R-factor	0.1188
Rwork	0.118
R-free	0.13720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h4w
RMSD bond length	0.025
RMSD bond angle	2.174
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.270
High resolution limit [Å]	1.250	3.390	1.250
Rmerge	0.045	0.028	0.222
Number of reflections	58825
<I/σ(I)>	11.9
Completeness [%]	98.4	99.8	82.3
Redundancy	11.1	11.9	4.5
CC(1/2)		1.000	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES 2 M Ammonium Sulfate 2 % PEG-400