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

Data quality metrics extracted from 6ok3.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": "de2d950d6b39ff9c2838a00e47b19958",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 213.059,
    "b": 44.976,
    "c": 142.734,
    "alpha": 90.00,
    "beta": 92.84,
    "gamma": 90.00
  },
  "wavelengths": [0.97940],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.350],
    "number_observations": 213350,
    "number_observations_unique": 53054,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "R(meas)",
        "value": 0.064
      },
      {
        "type": "R(pim)",
        "value": 0.030
      },
      {
        "type": "I/SigI",
        "value": 9.400
      },
      {
        "type": "Completeness",
        "value": 93.000
      },
      {
        "type": "Redundancy",
        "value": 4.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.390,2.350],
      "number_observations_unique": 1614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "R(meas)",
          "value": 0.459
        },
        {
          "type": "R(pim)",
          "value": 0.245
        },
        {
          "type": "Completeness",
          "value": 57.900
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.874
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.390],
      "number_observations_unique": 1925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.334
        },
        {
          "type": "R(meas)",
          "value": 0.395
        },
        {
          "type": "R(pim)",
          "value": 0.208
        },
        {
          "type": "Completeness",
          "value": 68.500
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.430],
      "number_observations_unique": 2375,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.327
        },
        {
          "type": "R(meas)",
          "value": 0.386
        },
        {
          "type": "R(pim)",
          "value": 0.201
        },
        {
          "type": "Completeness",
          "value": 82.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.480],
      "number_observations_unique": 2647,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "R(meas)",
          "value": 0.375
        },
        {
          "type": "R(pim)",
          "value": 0.193
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 2732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "R(meas)",
          "value": 0.347
        },
        {
          "type": "R(pim)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.946
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.590],
      "number_observations_unique": 2774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "R(meas)",
          "value": 0.330
        },
        {
          "type": "R(pim)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.650],
      "number_observations_unique": 2735,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "R(meas)",
          "value": 0.314
        },
        {
          "type": "R(pim)",
          "value": 0.151
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.710],
      "number_observations_unique": 2773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "R(meas)",
          "value": 0.293
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.790],
      "number_observations_unique": 2732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "R(meas)",
          "value": 0.243
        },
        {
          "type": "R(pim)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.870],
      "number_observations_unique": 2720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.960],
      "number_observations_unique": 2751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.070],
      "number_observations_unique": 2807,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.190],
      "number_observations_unique": 2775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.330],
      "number_observations_unique": 2794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.510],
      "number_observations_unique": 2744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.730],
      "number_observations_unique": 2791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.420,4.020],
      "number_observations_unique": 2821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.420],
      "number_observations_unique": 2770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [6.370,5.060],
      "number_observations_unique": 2874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.370],
      "number_observations_unique": 2900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.430
High resolution limit [Å]	2.350	6.370	2.390
R(merge)	0.0560	0.0290	0.3340
R(meas)	0.0640	0.0340	0.3950
R(pim)	0.0300	0.0160	0.2080
CC(1/2)	-	0.994	0.921
Completeness [%]	93.0	95.7	68.5
Multiplicity	4.0	4.0	3.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.370	0.0290	0.0340	0.0160	0.994	95.7	4.0
6.370	-	5.060	0.0320	0.0370	0.0170	0.994	98.3	4.3
5.060	-	4.420	0.0370	0.0420	0.0200	0.994	96.1	4.2
4.420	-	4.020	0.0390	0.0440	0.0210	0.994	97.9	4.3
4.020	-	3.730	0.0460	0.0520	0.0240	0.994	98.5	4.4
3.730	-	3.510	0.0530	0.0610	0.0290	0.994	96.1	4.2
3.510	-	3.330	0.0630	0.0720	0.0340	0.994	96.9	4.2
3.330	-	3.190	0.0870	0.0990	0.0460	0.991	98.2	4.3
3.190	-	3.070	0.1140	0.1290	0.0590	0.991	98.1	4.4
3.070	-	2.960	0.1560	0.1760	0.0800	0.988	98.1	4.4
2.960	-	2.870	0.1870	0.2120	0.0980	0.980	95.6	4.2
2.870	-	2.790	0.2140	0.2430	0.1130	0.977	96.8	4.1
2.790	-	2.710	0.2580	0.2930	0.1380	0.975	97.3	4.1
2.710	-	2.650	0.2740	0.3140	0.1510	0.962	97.9	4.0
2.650	-	2.590	0.2860	0.3300	0.1630	0.963	97.4	3.8
2.590	-	2.530	0.2980	0.3470	0.1760	0.946	96.8	3.7
2.530	-	2.480	0.3200	0.3750	0.1930	0.931	94.0	3.4
2.480	-	2.430	0.3270	0.3860	0.2010	0.937	82.9	3.2
2.430	-	2.390	0.3340	0.3950	0.2080	0.921	68.5	3.2
2.390	-	2.350	0.3850	0.4590	0.2450	0.874	57.9	3.1