8RPC

Crystal structure of PfCLK3 with TCMDC-135051

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-22
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.00000
Spacegroup name	C 2 2 21
Unit cell lengths	69.627, 128.801, 108.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.350 - 2.079
R-factor	0.2015
Rwork	0.199
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.400	64.400	2.261
High resolution limit [Å]	2.079	6.433	2.079
Rmerge	0.155	0.084	0.605
Rmeas	0.169	0.091	0.742
Rpim	0.066	0.035	0.422
Total number of observations	136944	7010	3148
Number of reflections	22013	1100	1102
<I/σ(I)>	6.94	15.35	1.54
Completeness [%]	93.0	99.9	65.5
Completeness (spherical) [%]	74.3	99.9	17.0
Completeness (ellipsoidal) [%]	93.0	99.9	65.5
Redundancy	6.22	6.37	2.86
CC(1/2)	0.993	0.994	0.638
Anomalous completeness (spherical)	72.6	100.0	15.4
Anomalous completeness	91.7	100.0	60.8
Anomalous redundancy	3.3	3.7	1.6
CC(ano)	-0.019	-0.047	0.027
|DANO|/σ(DANO)	0.8	0.7	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.233 Å	1.000, 1.000, 1.000
2.045 Å	0.000, 0.000, 0.000
2.476 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	2 M ammonium sulphate 0.2 M potassium sodium tartrate tetrahydrate 0.1 M sodium citrate pH 5.6