1OYH

Crystal Structure of P13 Alanine Variant of Antithrombin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	AREA DETECTOR
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	68.998, 98.573, 89.350
Unit cell angles	90.00, 105.53, 90.00

Refinement procedure

Resolution	39.000 - 2.620
Rwork	0.221
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e04
RMSD bond length	0.008
RMSD bond angle	1.400
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.500	2.740
High resolution limit [Å]	2.620	2.620
Rmerge	0.073	0.496
Number of reflections	35267
<I/σ(I)>	9	3.2
Completeness [%]	99.4	96.4
Redundancy	6.1	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	293	Na/K Phosphate, PEG 4000, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K