1JRR

HUMAN PLASMINOGEN ACTIVATOR INHIBITOR-2.[LOOP (66-98) DELETIONMUTANT] COMPLEXED WITH PEPTIDE MIMIckING THE REACTIVE CENTER LOOP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2000-12-21
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	93.139, 104.160, 41.395
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.010 - 1.600
R-factor	0.19815
Rwork	0.197
R-free	0.22529
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013 *
RMSD bond angle	2.200 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.010	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.049 *	0.220
Total number of observations	313356 *
Number of reflections	49516
<I/σ(I)>	9.3	3
Completeness [%]	95.1	74.6
Redundancy	6.3	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	PEG 8000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	HEPES	5 (mM)
3	1	drop		100 (mM)
4	1	reservoir	PEG8000	13 (%)
5	1	reservoir	magnesium acetate	0.1 (M)
6	1	reservoir	HEPES	0.1 (M)