9C50

Replacement of a single residue changes the primary specificity of thrombin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2024-05-14
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	131.150, 76.732, 89.588
Unit cell angles	90.00, 113.77, 90.00

Refinement procedure

Resolution	30.850 - 2.500
R-factor	0.1929
Rwork	0.190
R-free	0.24540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.183
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5127)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.530
High resolution limit [Å]	2.490	6.750	2.490
Rmerge	0.101	0.026	0.677
Rmeas	0.122	0.032	0.822
Rpim	0.068	0.018	0.462
Total number of observations	75189
Number of reflections	27672	1405	1366
<I/σ(I)>	6.8
Completeness [%]	96.4	94	95.6
Redundancy	2.7	2.7	2.7
CC(1/2)	0.997	0.998	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	0.1 M succinic acid, 15% PEG3350