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

Data quality metrics extracted from 7jrk.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": "1ed165e5ee5d3db3ccf84e29704a5c80",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 59.402,
    "b": 59.402,
    "c": 62.104,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.700],
    "number_observations": 253661,
    "number_observations_unique": 26527,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "R(meas)",
        "value": 0.113
      },
      {
        "type": "R(pim)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 7.400
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 9.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.730,1.700],
      "number_observations_unique": 1356,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.601
        },
        {
          "type": "R(meas)",
          "value": 2.750
        },
        {
          "type": "R(pim)",
          "value": 0.889
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.726
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.730],
      "number_observations_unique": 1303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.368
        },
        {
          "type": "R(meas)",
          "value": 2.506
        },
        {
          "type": "R(pim)",
          "value": 0.814
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.604
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.760],
      "number_observations_unique": 1326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.283
        },
        {
          "type": "R(meas)",
          "value": 2.418
        },
        {
          "type": "R(pim)",
          "value": 0.789
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.606
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.790],
      "number_observations_unique": 1318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.801
        },
        {
          "type": "R(meas)",
          "value": 1.913
        },
        {
          "type": "R(pim)",
          "value": 0.642
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.750
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.830],
      "number_observations_unique": 1323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.455
        },
        {
          "type": "R(meas)",
          "value": 1.543
        },
        {
          "type": "R(pim)",
          "value": 0.511
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.888
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.870],
      "number_observations_unique": 1320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.155
        },
        {
          "type": "R(meas)",
          "value": 1.224
        },
        {
          "type": "R(pim)",
          "value": 0.404
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.910],
      "number_observations_unique": 1357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.070
        },
        {
          "type": "R(meas)",
          "value": 1.129
        },
        {
          "type": "R(pim)",
          "value": 0.357
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.960],
      "number_observations_unique": 1327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.736
        },
        {
          "type": "R(meas)",
          "value": 0.776
        },
        {
          "type": "R(pim)",
          "value": 0.243
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.020],
      "number_observations_unique": 1324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.573
        },
        {
          "type": "R(meas)",
          "value": 0.605
        },
        {
          "type": "R(pim)",
          "value": 0.191
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.070],
      "number_observations_unique": 1339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.451
        },
        {
          "type": "R(meas)",
          "value": 0.475
        },
        {
          "type": "R(pim)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.140],
      "number_observations_unique": 1305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "R(meas)",
          "value": 0.402
        },
        {
          "type": "R(pim)",
          "value": 0.127
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.220],
      "number_observations_unique": 1323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "R(meas)",
          "value": 0.287
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.310],
      "number_observations_unique": 1320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "R(meas)",
          "value": 0.229
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.410],
      "number_observations_unique": 1339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.168
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.540],
      "number_observations_unique": 1339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.700],
      "number_observations_unique": 1322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.910],
      "number_observations_unique": 1308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.200],
      "number_observations_unique": 1343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.610,3.660],
      "number_observations_unique": 1305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 8.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.610],
      "number_observations_unique": 1330,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	4.610	1.730
R(merge)	0.1070	0.0500	2.3680
R(meas)	0.1130	0.0530	2.5060
R(pim)	0.0370	0.0180	0.8140
CC(1/2)	-	0.998	0.604
Completeness [%]	99.9	99.6	100.0
Multiplicity	9.6	9.6	9.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	4.610	0.0500	0.0530	0.0180	0.998	99.6	9.6
4.610	-	3.660	0.0570	0.0620	0.0220	0.997	98.5	8.3
3.660	-	3.200	0.0690	0.0740	0.0250	0.997	99.9	9.5
3.200	-	2.910	0.0860	0.0910	0.0290	0.997	99.9	10.2
2.910	-	2.700	0.1010	0.1070	0.0350	0.998	100.0	9.9
2.700	-	2.540	0.1300	0.1380	0.0460	0.995	100.0	9.2
2.540	-	2.410	0.1590	0.1680	0.0560	0.995	100.0	9.0
2.410	-	2.310	0.2160	0.2290	0.0740	0.994	100.0	9.7
2.310	-	2.220	0.2720	0.2870	0.0920	0.993	100.0	9.9
2.220	-	2.140	0.3810	0.4020	0.1270	0.987	100.0	10.0
2.140	-	2.070	0.4510	0.4750	0.1500	0.987	100.0	10.1
2.070	-	2.020	0.5730	0.6050	0.1910	0.990	100.0	10.1
2.020	-	1.960	0.7360	0.7760	0.2430	0.970	100.0	10.2
1.960	-	1.910	1.0700	1.1290	0.3570	0.930	100.0	9.9
1.910	-	1.870	1.1550	1.2240	0.4040	0.945	100.0	9.1
1.870	-	1.830	1.4550	1.5430	0.5110	0.888	100.0	9.1
1.830	-	1.790	1.8010	1.9130	0.6420	0.750	100.0	8.9
1.790	-	1.760	2.2830	2.4180	0.7890	0.606	100.0	9.3
1.760	-	1.730	2.3680	2.5060	0.8140	0.604	100.0	9.5
1.730	-	1.700	2.6010	2.7500	0.8890	0.726	100.0	9.5