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

Data quality metrics extracted from 6pk1.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": "5d267c7599f549d9e414733c958a76d9",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 139.179,
    "b": 62.376,
    "c": 96.982,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [22.16,2.10],
    "number_observations_unique": 45371,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.10
      },
      {
        "type": "R(meas)",
        "value": 0.11
      },
      {
        "type": "R(pim)",
        "value": 0.04
      },
      {
        "type": "I/SigI",
        "value": 16.0
      },
      {
        "type": "Completeness",
        "value": 90.5
      },
      {
        "type": "Redundancy",
        "value": 5.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.99
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.14,2.1],
      "number_observations_unique": 1230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.320
        },
        {
          "type": "R(pim)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 49.6
        },
        {
          "type": "Redundancy",
          "value": 2.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.903
        }
      ]
    },
    {
      "resolution_limits": [2.18,2.14],
      "number_observations_unique": 1557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "R(meas)",
          "value": 0.283
        },
        {
          "type": "R(pim)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 62.9
        },
        {
          "type": "Redundancy",
          "value": 2.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [2.22,2.18],
      "number_observations_unique": 1879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "R(meas)",
          "value": 0.274
        },
        {
          "type": "R(pim)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 76.4
        },
        {
          "type": "Redundancy",
          "value": 3.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.22],
      "number_observations_unique": 2147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "R(meas)",
          "value": 0.264
        },
        {
          "type": "R(pim)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 87.2
        },
        {
          "type": "Redundancy",
          "value": 3.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.26],
      "number_observations_unique": 2332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "R(meas)",
          "value": 0.220
        },
        {
          "type": "R(pim)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 93.3
        },
        {
          "type": "Redundancy",
          "value": 4.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.31],
      "number_observations_unique": 2359,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.19
        },
        {
          "type": "R(meas)",
          "value": 0.210
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 96.4
        },
        {
          "type": "Redundancy",
          "value": 4.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.37],
      "number_observations_unique": 2422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.208
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 97.3
        },
        {
          "type": "Redundancy",
          "value": 5
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.42],
      "number_observations_unique": 2426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.194
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 98.0
        },
        {
          "type": "Redundancy",
          "value": 5.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.49],
      "number_observations_unique": 2439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "R(meas)",
          "value": 0.182
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 5.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.560],
      "number_observations_unique": 2453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "R(pim)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 98.7
        },
        {
          "type": "Redundancy",
          "value": 5.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.65],
      "number_observations_unique": 2485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 5.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.74],
      "number_observations_unique": 2467,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 5.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.98,2.85],
      "number_observations_unique": 2489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 5.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.14,2.98],
      "number_observations_unique": 2497,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 5.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.33,3.14],
      "number_observations_unique": 2489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 5.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.59,3.33],
      "number_observations_unique": 2510,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 5.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.95,3.59],
      "number_observations_unique": 2524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 5.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.52,3.95],
      "number_observations_unique": 2537,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 5.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [5.7,4.52],
      "number_observations_unique": 2580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 5.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [22.16,5.7],
      "number_observations_unique": 2622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 94.4
        },
        {
          "type": "Redundancy",
          "value": 5.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	22.160	22.160	2.180
High resolution limit [Å]	2.100	5.700	2.140
R(merge)	0.1000	0.0570	0.2390
R(meas)	0.1100	0.0640	0.2830
R(pim)	0.0400	0.0290	0.1470
CC(1/2)	0.990	0.989	0.939
Completeness [%]	90.5	94.4	62.9
Multiplicity	5.0	5.1	2.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
22.160	-	5.700	0.0570	0.0640	0.0290	0.989	94.4	5.1
5.700	-	4.520	0.0680	0.0750	0.0310	0.993	99.3	5.5
4.520	-	3.950	0.0740	0.0820	0.0340	0.992	99.6	5.6
3.950	-	3.590	0.0800	0.0880	0.0360	0.992	99.7	5.6
3.590	-	3.330	0.0870	0.0960	0.0390	0.992	99.8	5.6
3.330	-	3.140	0.0960	0.1050	0.0430	0.992	99.7	5.6
3.140	-	2.980	0.1030	0.1130	0.0460	0.989	99.4	5.5
2.980	-	2.850	0.1170	0.1290	0.0530	0.987	99.4	5.5
2.850	-	2.740	0.1270	0.1400	0.0570	0.987	99.2	5.4
2.740	-	2.650	0.1420	0.1560	0.0640	0.984	99.3	5.4
2.650	-	2.560	0.1560	0.1720	0.0710	0.983	98.7	5.4
2.560	-	2.490	0.1650	0.1820	0.0740	0.982	98.8	5.3
2.490	-	2.420	0.1760	0.1940	0.0800	0.978	98.0	5.2
2.420	-	2.370	0.1890	0.2080	0.0850	0.973	97.3	5.0
2.370	-	2.310	0.1900	0.2100	0.0870	0.977	96.4	4.9
2.310	-	2.260	0.1990	0.2200	0.0910	0.973	93.3	4.6
2.260	-	2.220	0.2320	0.2640	0.1210	0.951	87.2	3.8
2.220	-	2.180	0.2360	0.2740	0.1360	0.941	76.4	3.1
2.180	-	2.140	0.2390	0.2830	0.1470	0.939	62.9	2.7
2.140	-	2.100	0.2630	0.3200	0.1780	0.903	49.6	2.3