7QBW

Human Cyclophilin A double mutant C52AK125C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980097
Spacegroup name	P 21 21 21
Unit cell lengths	41.300, 54.240, 87.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.650 - 1.590
R-factor	0.1711
Rwork	0.170
R-free	0.19120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cwa
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (v1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.650	43.650	1.630
High resolution limit [Å]	1.590	7.090	1.590
Rmerge	0.085	0.036	1.379
Rmeas	0.088	0.037	1.454
Rpim	0.025	0.011	0.445
Number of reflections	26921	375	1527
<I/σ(I)>	12
Completeness [%]	98.4	99.7	77.8
Redundancy	12.1	10.9	9.3
CC(1/2)	0.999	0.999	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	HEPES 60mM, NaCl 50mM, TCEP 5mM, 10% PEG 3350, NaN3 1.5mM