1QLP

2.0 ANGSTROM STRUCTURE OF INTACT ALPHA-1-ANTITRYPSIN: A CANONICAL TEMPLATE FOR ACTIVE SERPINS

Replaces:  2PSI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	1998-09-09
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	114.680, 39.260, 90.270
Unit cell angles	90.00, 104.21, 90.00

Refinement procedure

Resolution	25.000 - 2.000
R-factor	0.231
Rwork	0.231
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	THERMOSTABLE VARIANT ALPHA1-ANTITRYPSIN (PDB ENTRY 1PSI)
RMSD bond length	0.007
RMSD bond angle	1.307
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS (0.5)
Refinement software	CNS (0.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.079	0.503 *
Total number of observations	156306 *
Number of reflections	25057
<I/σ(I)>	5.9	1.6
Completeness [%]	93.6	95.2
Redundancy	3.3	2.2 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6	18 *	24% PEG 4000, 0.2 M SODIUM ACETATE, 0.1M TRIS-HCL PH 6.0, 2MM FESO4.7H20

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	24 (%(w/v))
2	1	reservoir		0.2 (M)
3	1	reservoir	Tris-HCl	0.1 (M)	pH6.0
4	1	reservoir		2 (mM)