3DRM

2.2 Angstrom Crystal Structure of Thr114Phe Alpha1-Antitrypsin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-15
Detector	ADSC Q315
Wavelength(s)	0.920
Spacegroup name	C 1 2 1
Unit cell lengths	113.849, 39.630, 90.251
Unit cell angles	90.00, 105.11, 90.00

Refinement procedure

Resolution	87.039 - 2.200
Rwork	0.224
R-free	0.27200
Starting model (for MR)	1qlp
RMSD bond length	0.007
RMSD bond angle	1.325
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.132	87.040	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.106	0.051	0.493
Total number of observations		4309	17935
Number of reflections	18974
<I/σ(I)>	5.4	9	1.3
Completeness [%]	94.2	95.3	90.2
Redundancy	6.8	6.5	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	PEG 4000, Li2SO4, Tris/HCl, pH 8.5, vapor diffusion, hanging drop, temperature 293K