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

Data quality metrics extracted from 6d62.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": "d8f71ebc689c212e814ca7099e46eaba",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 58.881,
    "b": 58.881,
    "c": 232.305,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97919],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.770],
    "number_observations_unique": 24171,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "R(meas)",
        "value": 0.087
      },
      {
        "type": "R(pim)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 8.600
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 9.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.800,1.770],
      "number_observations_unique": 1151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "R(meas)",
          "value": 0.333
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 9.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.800],
      "number_observations_unique": 1190,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "R(meas)",
          "value": 0.296
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 9.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.830],
      "number_observations_unique": 1156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "R(meas)",
          "value": 0.267
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.870],
      "number_observations_unique": 1201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "R(meas)",
          "value": 0.290
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 10.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.910],
      "number_observations_unique": 1178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.265
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.950],
      "number_observations_unique": 1186,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.198
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 10.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.990],
      "number_observations_unique": 1203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "R(meas)",
          "value": 0.178
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 10.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.040],
      "number_observations_unique": 1193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.186
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.100],
      "number_observations_unique": 1184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.160],
      "number_observations_unique": 1200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.230],
      "number_observations_unique": 1203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 10.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.310],
      "number_observations_unique": 1202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.400],
      "number_observations_unique": 1214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.510],
      "number_observations_unique": 1227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.640],
      "number_observations_unique": 1226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.030,2.810],
      "number_observations_unique": 1234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.030],
      "number_observations_unique": 1244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 10.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.330],
      "number_observations_unique": 1230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 9.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.800,3.810],
      "number_observations_unique": 1219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.800],
      "number_observations_unique": 1330,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 91.200
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "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	1.830
High resolution limit [Å]	1.770	4.800	1.800
R(merge)	0.0820	0.0540	0.2790
R(meas)	0.0870	0.0580	0.2960
R(pim)	0.0280	0.0190	0.0950
CC(1/2)	-	0.997	0.976
Completeness [%]	98.6	91.2	99.0
Multiplicity	9.9	8.2	9.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	4.800	0.0540	0.0580	0.0190	0.997	91.2	8.2
4.800	-	3.810	0.0540	0.0580	0.0200	0.997	93.8	8.2
3.810	-	3.330	0.0600	0.0640	0.0210	0.997	97.0	9.1
3.330	-	3.030	0.0640	0.0670	0.0210	0.997	99.7	10.0
3.030	-	2.810	0.0730	0.0760	0.0240	0.997	99.8	10.2
2.810	-	2.640	0.0830	0.0880	0.0270	0.997	100.0	10.2
2.640	-	2.510	0.0910	0.0960	0.0290	0.995	99.8	10.4
2.510	-	2.400	0.1000	0.1050	0.0320	0.996	100.0	10.4
2.400	-	2.310	0.1080	0.1140	0.0350	0.995	99.7	10.4
2.310	-	2.230	0.1320	0.1390	0.0440	0.993	99.7	10.0
2.230	-	2.160	0.1280	0.1350	0.0420	0.993	99.8	10.4
2.160	-	2.100	0.1390	0.1460	0.0450	0.992	99.7	10.4
2.100	-	2.040	0.1760	0.1860	0.0580	0.988	99.7	10.2
2.040	-	1.990	0.1690	0.1780	0.0550	0.989	99.8	10.5
1.990	-	1.950	0.1880	0.1980	0.0610	0.989	99.7	10.5
1.950	-	1.910	0.2520	0.2650	0.0820	0.983	99.7	10.3
1.910	-	1.870	0.2750	0.2900	0.0890	0.983	99.5	10.5
1.870	-	1.830	0.2530	0.2670	0.0840	0.982	99.7	10.1
1.830	-	1.800	0.2790	0.2960	0.0950	0.976	99.0	9.3
1.800	-	1.770	0.3140	0.3330	0.1090	0.969	97.9	9.0