1NZQ

D-Phe-Pro-Arg-Type Thrombin Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	295
Detector technology	AREA DETECTOR
Collection date	1997-12-07
Detector	SIEMENS HI-STAR
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	71.110, 71.960, 73.160
Unit cell angles	90.00, 100.82, 90.00

Refinement procedure

Resolution	50.000 - 2.180
R-factor	0.1971
Rwork	0.197
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.280 *
Data reduction software	X-GEN
Data scaling software	X-GEN
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.320
High resolution limit [Å]	2.180	2.180
Rmerge	0.077 *	0.277 *
Total number of observations	41789 *
Number of reflections	17026
<I/σ(I)>	18.427	2.5
Completeness [%]	90.0	47.9
Redundancy	2.45	1.52

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	8.5	298	PEG 400, Na-acetate, Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K