7SNC

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	C 2 2 21
Unit cell lengths	30.761, 80.885, 28.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.210 - 2.500
R-factor	0.2119
Rwork	0.209
R-free	0.27540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gl1
RMSD bond length	0.009
RMSD bond angle	1.813
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]	40.000	40.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.039	0.033	0.078
Rmeas	0.043	0.036	0.088
Rpim	0.017	0.015	0.040
Total number of observations	14904
Number of reflections	2269	133	102
<I/σ(I)>	19.7
Completeness [%]	99.5	98.5	92.7
Redundancy	6.6	5.6	5.1
CC(1/2)		0.999	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M di-Sodium tartrate, 20 % (w/v) PEG 3350