1T8N

CRYSTAL STRUCTURE OF THE P1 THR BPTI MUTANT- BOVINE CHYMOTRYPSIN COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	1999-06-19
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9312
Spacegroup name	P 61
Unit cell lengths	99.960, 99.960, 205.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.980 - 1.750
R-factor	0.2
Rwork	0.200
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p2n
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	CCP4 ((SCALA))
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.840
High resolution limit [Å]	1.750	1.750
Rmerge	0.076	0.447
Number of reflections	112475
<I/σ(I)>	6.5	2
Completeness [%]	96.6	81.7
Redundancy	2.6	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	50% AMMONIUM SULFATE, 0.1M TRIS, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K