3A86

Crystal Structure of Trypsin complexed with (E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid (soaking 30 seconds)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	53.782, 56.843, 66.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.750
R-factor	0.15434
Rwork	0.153
R-free	0.18514
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a7t
RMSD bond length	0.011
RMSD bond angle	1.257
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	LAFIRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.036	0.118
<I/σ(I)>	36.2	8.6
Completeness [%]	99.1	94.3
Redundancy	5.7	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.1M Tris-HCl, 30% PEG 3350, 0.2M Lithium Sulfate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K