7YJC

Crystal structure of Human HPSE1 in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99998
Spacegroup name	P 1 21 1
Unit cell lengths	44.610, 71.200, 78.719
Unit cell angles	90.00, 98.01, 90.00

Refinement procedure

Resolution	77.950 - 2.300
R-factor	0.27633
Rwork	0.273
R-free	0.33932
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e8m
RMSD bond length	0.012
RMSD bond angle	1.559
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.950	2.420
High resolution limit [Å]	2.300	2.300
Number of reflections	21509	3121
<I/σ(I)>	8.7
Completeness [%]	98.7
Redundancy	5.6
CC(1/2)	0.993	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.3	293	20% w/v Polyethylene glycol 3,350, 200 mM Ammonium chloride; pH 6.3