Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 6jkn.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "cd0235a94d651f6d5f94d1e33db2a6c8",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 46.252,
    "b": 46.252,
    "c": 120.054,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91904],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.400],
    "number_observations_unique": 15673,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "R(meas)",
        "value": 0.076
      },
      {
        "type": "R(pim)",
        "value": 0.013
      },
      {
        "type": "I/SigI",
        "value": 6.300
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 32.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.420,1.400],
      "number_observations_unique": 677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.059
        },
        {
          "type": "R(meas)",
          "value": 1.089
        },
        {
          "type": "R(pim)",
          "value": 0.232
        },
        {
          "type": "Completeness",
          "value": 91.700
        },
        {
          "type": "Redundancy",
          "value": 17.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.869
        }
      ]
    },
    {
      "resolution_limits": [1.450,1.420],
      "number_observations_unique": 751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.236
        },
        {
          "type": "R(meas)",
          "value": 1.265
        },
        {
          "type": "R(pim)",
          "value": 0.254
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 21.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.903
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.450],
      "number_observations_unique": 760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.118
        },
        {
          "type": "R(meas)",
          "value": 1.141
        },
        {
          "type": "R(pim)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 23.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.934
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.480],
      "number_observations_unique": 747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.089
        },
        {
          "type": "R(meas)",
          "value": 1.109
        },
        {
          "type": "R(pim)",
          "value": 0.201
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 28.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.510],
      "number_observations_unique": 782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.884
        },
        {
          "type": "R(meas)",
          "value": 0.898
        },
        {
          "type": "R(pim)",
          "value": 0.152
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 33.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.540],
      "number_observations_unique": 755,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.584
        },
        {
          "type": "R(meas)",
          "value": 0.592
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.580],
      "number_observations_unique": 772,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.498
        },
        {
          "type": "R(meas)",
          "value": 0.505
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 36.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.620],
      "number_observations_unique": 772,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.355
        },
        {
          "type": "R(meas)",
          "value": 0.360
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 36.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.660],
      "number_observations_unique": 767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "R(meas)",
          "value": 0.294
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.710],
      "number_observations_unique": 775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.221
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 32.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.760],
      "number_observations_unique": 779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 36.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.830],
      "number_observations_unique": 773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "R(meas)",
          "value": 0.171
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 37.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.900],
      "number_observations_unique": 784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 37.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.990],
      "number_observations_unique": 787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 36.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.090],
      "number_observations_unique": 805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 33.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.220],
      "number_observations_unique": 781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.390],
      "number_observations_unique": 806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 37.300
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.630],
      "number_observations_unique": 824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.020],
      "number_observations_unique": 841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.009
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 31.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.800],
      "number_observations_unique": 935,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 29.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.450
High resolution limit [Å]	1.400	3.800	1.420
R(merge)	0.0750	0.0530	1.2360
R(meas)	0.0760	0.0530	1.2650
R(pim)	0.0130	0.0100	0.2540
CC(1/2)	-	0.997	0.903
Completeness [%]	99.3	99.5	96.8
Multiplicity	32.8	29.8	21.0

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	3.800	0.0530	0.0530	0.0100	0.997	99.5	29.8
3.800	-	3.020	0.0530	0.0540	0.0090	0.999	99.8	31.8
3.020	-	2.630	0.0670	0.0680	0.0120	0.999	100.0	35.1
2.630	-	2.390	0.0740	0.0750	0.0130	1.000	100.0	37.3
2.390	-	2.220	0.0860	0.0870	0.0150	0.999	100.0	35.9
2.220	-	2.090	0.0950	0.0960	0.0170	0.999	100.0	33.9
2.090	-	1.990	0.1200	0.1220	0.0210	0.999	100.0	36.7
1.990	-	1.900	0.1450	0.1470	0.0240	0.999	99.9	37.5
1.900	-	1.830	0.1690	0.1710	0.0280	0.999	100.0	37.8
1.830	-	1.760	0.1890	0.1920	0.0320	0.999	100.0	36.3
1.760	-	1.710	0.2180	0.2210	0.0390	0.998	100.0	32.5
1.710	-	1.660	0.2900	0.2940	0.0490	0.997	100.0	35.8
1.660	-	1.620	0.3550	0.3600	0.0590	0.995	100.0	36.4
1.620	-	1.580	0.4980	0.5050	0.0830	0.996	100.0	36.6
1.580	-	1.540	0.5840	0.5920	0.0980	0.995	100.0	35.8
1.540	-	1.510	0.8840	0.8980	0.1520	0.997	100.0	33.4
1.510	-	1.480	1.0890	1.1090	0.2010	0.968	99.1	28.3
1.480	-	1.450	1.1180	1.1410	0.2200	0.934	99.5	23.8
1.450	-	1.420	1.2360	1.2650	0.2540	0.903	96.8	21.0
1.420	-	1.400	1.0590	1.0890	0.2320	0.869	91.7	17.2