4MTB

Bovine trypsin in complex with small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 31 2 1
Unit cell lengths	54.959, 54.959, 108.059
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.715 - 1.220
R-factor	0.1368
Rwork	0.135
R-free	0.16400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ZFS PDB ENTRY
RMSD bond length	0.009
RMSD bond angle	1.390
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.3_1479))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.240
High resolution limit [Å]	1.220	1.220
Number of reflections	54536
<I/σ(I)>	29.7	2.7
Completeness [%]	95.5	93.8
Redundancy	5	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	0.1M Ammonium phosphate, 20% PEG 8000, 0.1 M Imidazol, 0.1% Sodium azide, 10 mM Calcium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 289K