3LJO

Bovine trypsin in complex with UB-THR 11

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	2006-02-10
Detector	MAR CCD 165 mm
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	61.600, 63.600, 69.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.500
Rwork	0.169
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k1p
RMSD bond length	0.011
RMSD bond angle	0.027
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.800	1.530
High resolution limit [Å]	1.500	1.500
Rmerge		0.538
Number of reflections	33210
<I/σ(I)>	21.8	2.9
Completeness [%]	96.7	98.4
Redundancy	3.8	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	289	CRYSTALLIZATION CONDITIONS: 1.9M AMMONIUM SULFATE, 50MM MES, PH 6.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K