4RKJ

Crystal structure of thrombin mutant S195T (free form)

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	2014-04-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	61.415, 91.114, 50.553
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.700
R-factor	0.15866
Rwork	0.156
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1SHH
RMSD bond length	0.006
RMSD bond angle	1.082
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (from ccp4)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	1.910	1.700
High resolution limit [Å]	1.700	1.870	1.700
Rmerge	0.086	0.295	0.561
Number of reflections	31895
<I/σ(I)>	20.3	6.5	2.9
Completeness [%]	99.8	99.9	98.8
Redundancy	7.8	7	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	293	0.2 M K formate and 21% PEG3350, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K