3RXO

Crystal structure of Trypsin complexed with (3-pyrrol-1-ylphenyl)methanamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	54.381, 58.448, 66.601
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.600
R-factor	0.1674
Rwork	0.167
R-free	0.18213
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s0r
RMSD bond length	0.005
RMSD bond angle	1.180
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0091)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.600
Rmerge	0.029
Number of reflections	28614
Completeness [%]	99.2
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.1M Tris-HCl, 30% PEG 3350, 0.2M Lithium Sulfate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K