4DJZ

Catalytic fragment of masp-1 in complex with its specific inhibitor developed by directed evolution on sgci scaffold

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97942
Spacegroup name	P 21 21 21
Unit cell lengths	71.327, 98.404, 155.531
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.910 - 3.200
R-factor	0.23045
Rwork	0.228
R-free	0.27414
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries: 2XTT (structure of SGPI-1) and 3GOV
RMSD bond length	0.006
RMSD bond angle	1.036
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.910	46.910	3.370
High resolution limit [Å]	3.200	10.120	3.200
Rmerge	0.238	0.066	0.925
Number of reflections	18731
<I/σ(I)>	7.6	16.4	2.3
Completeness [%]	99.9	98.7	100
Redundancy	6.8	5.6	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1M Hepes, 25% PEG1000, 0.3M NaNO3, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K