1K6U

Crystal Structure of Cyclic Bovine Pancreatic Trypsin Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9B
Synchrotron site	NSLS
Beamline	X9B
Temperature [K]	100
Detector technology	CCD
Collection date	2001-07-14
Detector	ADSC QUANTUM 4
Wavelength(s)	0.92
Spacegroup name	P 43 21 2
Unit cell lengths	51.904, 51.904, 42.896
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.000
R-factor	0.112 *
Rwork	0.118
R-free	0.16300 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g6x
RMSD bond length	0.017 *
RMSD bond angle	2.080 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.040
High resolution limit [Å]	1.000	1.000
Rmerge	0.070 *
Total number of observations	728960 *
Number of reflections	32347 *
<I/σ(I)>	9.2
Completeness [%]	99.9	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	2M Ammonium sulfate, 2% PEG 400, 0.1M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K