3P95

Human mesotrypsin complexed with bovine pancreatic trypsin inhibitor variant (BPTI-K15R/R17D)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Detector technology	CCD
Detector	ADSC QUANTUM 4
Spacegroup name	P 1 21 1
Unit cell lengths	43.915, 39.095, 68.460
Unit cell angles	90.00, 100.13, 90.00

Refinement procedure

Resolution	33.817 - 1.299
R-factor	0.1114
Rwork	0.111
R-free	0.13190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r9p
RMSD bond length	0.016
RMSD bond angle	1.335
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2008_09_13_0905)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.320
High resolution limit [Å]	1.299	3.530	1.299
Rmerge	0.068	0.057	0.227
Number of reflections	53441
<I/σ(I)>	17.1		6.5
Completeness [%]	94.4	91.2	65
Redundancy	6.3	6.6	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	25% PEG4000, 0.2M Na acetate and 100mM Tris pH 8.0, vapor diffusion, hanging drop, temperature 298K