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

Data quality metrics extracted from 6pai.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": "b40b3bcaa1cd128cf2d06ef76e179696",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 81.507,
    "b": 94.767,
    "c": 145.706,
    "alpha": 90.00,
    "beta": 98.06,
    "gamma": 90.00
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.900],
    "number_observations_unique": 47114,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "R(meas)",
        "value": 0.102
      },
      {
        "type": "R(pim)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 6.500
      },
      {
        "type": "Completeness",
        "value": 96.900
      },
      {
        "type": "Redundancy",
        "value": 3.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.950,2.900],
      "number_observations_unique": 2204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.487
        },
        {
          "type": "R(meas)",
          "value": 0.575
        },
        {
          "type": "R(pim)",
          "value": 0.298
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.818
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.950],
      "number_observations_unique": 2258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.419
        },
        {
          "type": "R(meas)",
          "value": 0.493
        },
        {
          "type": "R(pim)",
          "value": 0.256
        },
        {
          "type": "Completeness",
          "value": 94.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.864
        }
      ]
    },
    {
      "resolution_limits": [3.060,3.000],
      "number_observations_unique": 2307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "R(meas)",
          "value": 0.409
        },
        {
          "type": "R(pim)",
          "value": 0.213
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.902
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.060],
      "number_observations_unique": 2336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "R(meas)",
          "value": 0.376
        },
        {
          "type": "R(pim)",
          "value": 0.195
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.911
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.120],
      "number_observations_unique": 2304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "R(meas)",
          "value": 0.315
        },
        {
          "type": "R(pim)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.190],
      "number_observations_unique": 2215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "R(meas)",
          "value": 0.283
        },
        {
          "type": "R(pim)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 90.600
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.270],
      "number_observations_unique": 2320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.238
        },
        {
          "type": "R(pim)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.350],
      "number_observations_unique": 2416,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "R(meas)",
          "value": 0.198
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.440],
      "number_observations_unique": 2420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "R(meas)",
          "value": 0.191
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.540],
      "number_observations_unique": 2372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.650],
      "number_observations_unique": 2413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.780],
      "number_observations_unique": 2392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.308
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.940],
      "number_observations_unique": 2290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [4.330,4.110],
      "number_observations_unique": 2410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.330],
      "number_observations_unique": 2411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.600],
      "number_observations_unique": 2425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.460,4.960],
      "number_observations_unique": 2342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.240,5.460],
      "number_observations_unique": 2450,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [7.860,6.240],
      "number_observations_unique": 2393,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.860],
      "number_observations_unique": 2436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.900	7.860	2.950
R(merge)	0.0870	0.0430	0.4190
R(meas)	0.1020	0.0500	0.4930
R(pim)	0.0520	0.0250	0.2560
CC(1/2)	-	0.996	0.864
Completeness [%]	96.9	96.4	94.2
Multiplicity	3.6	3.7	3.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.860	0.0430	0.0500	0.0250	0.996	96.4	3.7
7.860	-	6.240	0.0520	0.0610	0.0310	0.996	97.6	3.6
6.240	-	5.460	0.0610	0.0700	0.0350	0.995	99.6	3.9
5.460	-	4.960	0.0580	0.0670	0.0340	0.995	95.6	3.6
4.960	-	4.600	0.0580	0.0680	0.0340	0.995	99.1	3.8
4.600	-	4.330	0.0670	0.0780	0.0390	0.993	99.3	3.8
4.330	-	4.110	0.0820	0.0960	0.0480	0.989	99.2	3.9
4.110	-	3.940	0.0990	0.1170	0.0600	0.985	94.0	3.6
3.940	-	3.780	0.1370	0.1620	0.0860	0.308	98.5	3.6
3.780	-	3.650	0.1340	0.1580	0.0820	0.973	99.1	3.6
3.650	-	3.540	0.1470	0.1730	0.0890	0.973	99.0	3.7
3.540	-	3.440	0.1630	0.1910	0.0980	0.969	99.2	3.7
3.440	-	3.350	0.1690	0.1980	0.1010	0.973	98.8	3.7
3.350	-	3.270	0.2030	0.2380	0.1230	0.948	98.0	3.6
3.270	-	3.190	0.2380	0.2830	0.1500	0.930	90.6	3.2
3.190	-	3.120	0.2660	0.3150	0.1650	0.935	95.7	3.3
3.120	-	3.060	0.3190	0.3760	0.1950	0.911	96.2	3.4
3.060	-	3.000	0.3460	0.4090	0.2130	0.902	94.7	3.3
3.000	-	2.950	0.4190	0.4930	0.2560	0.864	94.2	3.3
2.950	-	2.900	0.4870	0.5750	0.2980	0.818	92.3	3.3