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

Data quality metrics extracted from 5trp.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": "2e81812987ae48f97dc8b4fc42eb14d4",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 60.862,
    "b": 124.502,
    "c": 146.159,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97925],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.389,2.680],
    "number_observations": 47496,
    "number_observations_unique": 15432,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.119
      },
      {
        "type": "R(meas)",
        "value": 0.164
      },
      {
        "type": "R(pim)",
        "value": 0.113
      },
      {
        "type": "I/SigI",
        "value": 5.600
      },
      {
        "type": "Completeness",
        "value": 96.000
      },
      {
        "type": "Redundancy",
        "value": 1.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.730,2.680],
      "number_observations_unique": 1443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.638
        },
        {
          "type": "R(meas)",
          "value": 0.879
        },
        {
          "type": "R(pim)",
          "value": 0.601
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 1.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.538
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.730],
      "number_observations_unique": 1443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.526
        },
        {
          "type": "R(meas)",
          "value": 0.724
        },
        {
          "type": "R(pim)",
          "value": 0.495
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.652
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.780],
      "number_observations_unique": 1430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.434
        },
        {
          "type": "R(meas)",
          "value": 0.598
        },
        {
          "type": "R(pim)",
          "value": 0.409
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.667
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.830],
      "number_observations_unique": 1441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "R(meas)",
          "value": 0.528
        },
        {
          "type": "R(pim)",
          "value": 0.363
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.687
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.890],
      "number_observations_unique": 1438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.330
        },
        {
          "type": "R(meas)",
          "value": 0.455
        },
        {
          "type": "R(pim)",
          "value": 0.312
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.724
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.950],
      "number_observations_unique": 1429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.391
        },
        {
          "type": "R(pim)",
          "value": 0.268
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 1.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.809
        }
      ]
    },
    {
      "resolution_limits": [3.090,3.020],
      "number_observations_unique": 1438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "R(meas)",
          "value": 0.353
        },
        {
          "type": "R(pim)",
          "value": 0.242
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.857
        }
      ]
    },
    {
      "resolution_limits": [3.180,3.090],
      "number_observations_unique": 1413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.279
        },
        {
          "type": "R(pim)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.883
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.180],
      "number_observations_unique": 1445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "R(meas)",
          "value": 0.256
        },
        {
          "type": "R(pim)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.905
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.270],
      "number_observations_unique": 1445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "R(pim)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.380],
      "number_observations_unique": 1408,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.178
        },
        {
          "type": "R(pim)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.946
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.500],
      "number_observations_unique": 1432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "R(pim)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.640],
      "number_observations_unique": 1404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "R(pim)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.800],
      "number_observations_unique": 1446,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [4.250,4.000],
      "number_observations_unique": 1415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [4.580,4.250],
      "number_observations_unique": 1423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "R(pim)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [5.040,4.580],
      "number_observations_unique": 1407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [5.770,5.040],
      "number_observations_unique": 1399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [7.270,5.770],
      "number_observations_unique": 1388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.270],
      "number_observations_unique": 1376,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	47.389	50.000	2.780
High resolution limit [Å]	2.680	7.270	2.730
R(merge)	0.1190	0.0510	0.5260
R(meas)	0.1640	0.0700	0.7240
R(pim)	0.1130	0.0480	0.4950
CC(1/2)	-	0.989	0.652
Completeness [%]	96.0	92.3	96.8
Multiplicity	1.7	1.8	1.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.270	0.0510	0.0700	0.0480	0.989	92.3	1.8
7.270	-	5.770	0.0650	0.0900	0.0610	0.984	93.8	1.7
5.770	-	5.040	0.0640	0.0880	0.0600	0.982	95.1	1.7
5.040	-	4.580	0.0790	0.1090	0.0750	0.973	95.1	1.7
4.580	-	4.250	0.0750	0.1040	0.0710	0.980	95.1	1.7
4.250	-	4.000	0.0820	0.1130	0.0770	0.976	96.7	1.7
4.000	-	3.800	0.0940	0.1300	0.0890	0.971	96.1	1.7
3.800	-	3.640	0.1110	0.1530	0.1050	0.957	95.2	1.7
3.640	-	3.500	0.1220	0.1690	0.1160	0.950	96.4	1.7
3.500	-	3.380	0.1290	0.1780	0.1220	0.946	97.0	1.7
3.380	-	3.270	0.1670	0.2300	0.1580	0.917	95.7	1.7
3.270	-	3.180	0.1860	0.2560	0.1760	0.905	97.6	1.7
3.180	-	3.090	0.2020	0.2790	0.1920	0.883	95.9	1.7
3.090	-	3.020	0.2560	0.3530	0.2420	0.857	97.4	1.7
3.020	-	2.950	0.2840	0.3910	0.2680	0.809	95.6	1.6
2.950	-	2.890	0.3300	0.4550	0.3120	0.724	97.8	1.7
2.890	-	2.830	0.3820	0.5280	0.3630	0.687	95.8	1.7
2.830	-	2.780	0.4340	0.5980	0.4090	0.667	97.5	1.7
2.780	-	2.730	0.5260	0.7240	0.4950	0.652	96.8	1.7
2.730	-	2.680	0.6380	0.8790	0.6010	0.538	96.1	1.6