4WVP

Crystal structure of an activity-based probe HNE complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 63
Unit cell lengths	73.120, 73.120, 69.451
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.320 - 1.630
R-factor	0.14
Rwork	0.138
R-free	0.16890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ppg
RMSD bond length	0.014
RMSD bond angle	1.868
Data reduction software	MOSFLM
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.450	69.450	1.660
High resolution limit [Å]	1.630	8.940	1.630
Rmerge	0.097	0.064	0.626
Rpim	0.031	0.021	0.216
Total number of observations	280452	1728	11971
Number of reflections	26261
<I/σ(I)>	14.7	28.5	3.1
Completeness [%]	100.0	99.4	100
Redundancy	10.7	9.9	9.2
CC(1/2)	0.997	0.995	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1M Tris pH8, 0.8M ammonium sulfate