3S7K

Structure of thrombin mutant Y225P in the E 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	2011-02-17
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	61.937, 86.813, 100.968
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.670 - 1.900
R-factor	0.177
Rwork	0.175
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1shh
RMSD bond length	0.010
RMSD bond angle	1.287
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (from ccp4)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	2.140	1.930
High resolution limit [Å]	1.900	2.090	1.900
Rmerge	0.054	0.176	0.305
Number of reflections	43419
<I/σ(I)>	27.6	8.9	4
Completeness [%]	99.3	99.4	98.2
Redundancy	6.6	5.7	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	295	0.2 M K Formate, 20 % PEG 3350, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 295K