7A0E

The Crystal Structure of Bovine Thrombin in complex with Hirudin (C6U/C14U) at 1.9 Angstroms Resolution

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	58.099, 101.995, 144.044
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.020 - 1.900
Rwork	0.214
R-free	0.26290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7a0d
RMSD bond length	0.006
RMSD bond angle	1.453
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.020	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.206	1.848
Rmeas	0.216	2.148
Rpim	0.062	1.061
Number of reflections	33481	1323
<I/σ(I)>	5	0.2
Completeness [%]	98.0
Redundancy	10.6
CC(1/2)	0.992	0.873

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), and 0.2 M NaCl