7A0D

The Crystal Structure of Bovine Thrombin in complex with Hirudin (C16U/C28U) at 1.6 Angstroms Resolution

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9786
Spacegroup name	C 2 2 21
Unit cell lengths	58.672, 102.374, 142.735
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.180 - 1.600
Rwork	0.183
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hrt
RMSD bond length	0.010
RMSD bond angle	1.814
Data reduction software	Aimless
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.180	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.096	2.370
Rmeas	0.100	2.470
Rpim	0.028	0.693
Number of reflections	56998	2752
<I/σ(I)>	13.8	1.1
Completeness [%]	99.9	98.3
Redundancy	13	12.5
CC(1/2)	0.999	0.421

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	297	38% PEG 4000, 0.1 M sodium phosphate (pH= 4.7), 0.2 M NaCl