7SND

Pacifastin related protease inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-07
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	26.110, 52.202, 35.101
Unit cell angles	90.00, 101.29, 90.00

Refinement procedure

Resolution	28.750 - 1.790
R-factor	0.1424
Rwork	0.139
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gl1
RMSD bond length	0.009
RMSD bond angle	1.632
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.820
High resolution limit [Å]	1.790	4.860	1.790
Rmerge	0.068	0.045	0.160
Rmeas	0.073	0.049	0.184
Rpim	0.027	0.018	0.091
Total number of observations	45734
Number of reflections	6336	454	42
<I/σ(I)>	17.1
Completeness [%]	72.2	98.9	9.8
Redundancy	7.2	7.1	3.8
CC(1/2)		0.999	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M Lithium Chloride, 0.1 M Phosphate-Citrate pH 4.2, 20% PEG 1000