2XF2

PVC-AT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	1992-11-15
Detector	MARRESEARCH
Spacegroup name	P 31 2 1
Unit cell lengths	144.300, 144.300, 133.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.630 - 1.800
R-factor	0.15035
Rwork	0.149
R-free	0.17314
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2iuf
RMSD bond length	0.010
RMSD bond angle	1.248
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.080	0.310
Number of reflections	147702
<I/σ(I)>	20.9	4.4
Completeness [%]	98.9	96.1
Redundancy	5.5	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.2		CRYSTALS OF THE ENZYME-INHIBITOR COMPLEX WERE GROWN BY VAPOUR DIFFUSION METHOD AGAINST PRECIPITANT SOLUTION CONTAINING OF 38% MPD AND 0,05 M SODIUM ACETATE BUFFER PH 5.2. DROPLETS OF 10-15 MKL CONTAINING 25-30 MG/ML PROTEIN SOLUTION IN THE SAME BUFFER WERE MIXED BEFORE CRYSTALLISATION WITH EQUAL VOLUME OF PRECIPITANT SOLUTION.