4TX4

Crystal Structure of a Single-Domain Cysteine Protease Inhibitor from Cowpea (Vigna unguiculata)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-11-17
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	41.830, 64.640, 87.113
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.339 - 1.950
R-factor	0.1742
Rwork	0.173
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.322
Data reduction software	d*TREK
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000		2.070
High resolution limit [Å]	1.950	5.740	1.950
Rmerge	0.056	0.024	0.350
Rmeas	0.064	0.028	0.407
Total number of observations	66981
Number of reflections	17574	705	2734
<I/σ(I)>	16.79	42.83	3.42
Completeness [%]	98.5	89.1	96.6
Redundancy	3.81		3.47

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	200mM ammonium sulphate, 20% PEG 4000