Data quality metrics extracted from 6psg.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": "469080aec3daafe568ba932265d0d2ea",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 59.555,
    "b": 106.674,
    "c": 96.261,
    "alpha": 90.00,
    "beta": 104.19,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.1210],
    "number_observations_unique": 64811,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "R(meas)",
        "value": 0.092
      },
      {
        "type": "R(pim)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 6.500
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.170,2.130],
      "number_observations_unique": 2928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.368
        },
        {
          "type": "R(meas)",
          "value": 0.448
        },
        {
          "type": "R(pim)",
          "value": 0.252
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.920
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.170],
      "number_observations_unique": 3158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "R(meas)",
          "value": 0.404
        },
        {
          "type": "R(pim)",
          "value": 0.225
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.210],
      "number_observations_unique": 3226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "R(meas)",
          "value": 0.399
        },
        {
          "type": "R(pim)",
          "value": 0.219
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.250],
      "number_observations_unique": 3287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.337
        },
        {
          "type": "R(meas)",
          "value": 0.403
        },
        {
          "type": "R(pim)",
          "value": 0.219
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.290],
      "number_observations_unique": 3223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.318
        },
        {
          "type": "R(meas)",
          "value": 0.378
        },
        {
          "type": "R(pim)",
          "value": 0.202
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.340],
      "number_observations_unique": 3291,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "R(meas)",
          "value": 0.333
        },
        {
          "type": "R(pim)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.400],
      "number_observations_unique": 3232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.298
        },
        {
          "type": "R(pim)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.460],
      "number_observations_unique": 3284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "R(meas)",
          "value": 0.265
        },
        {
          "type": "R(pim)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.530],
      "number_observations_unique": 3278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "R(meas)",
          "value": 0.234
        },
        {
          "type": "R(pim)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.600],
      "number_observations_unique": 3249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "R(meas)",
          "value": 0.200
        },
        {
          "type": "R(pim)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.680],
      "number_observations_unique": 3260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.780],
      "number_observations_unique": 3252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.890],
      "number_observations_unique": 3244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.180,3.020],
      "number_observations_unique": 3255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.180],
      "number_observations_unique": 3234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.380],
      "number_observations_unique": 3251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.010,3.640],
      "number_observations_unique": 3275,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.590,4.010],
      "number_observations_unique": 3259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.780,4.590],
      "number_observations_unique": 3261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.780],
      "number_observations_unique": 3364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.210
High resolution limit [Å] 2.121 5.780 2.170
R(merge) 0.0780 0.0510 0.3330
R(meas) 0.0920 0.0610 0.4040
R(pim) 0.0490 0.0320 0.2250
CC(1/2) - 0.995 0.945
Completeness [%] 98.8 99.4 96.0
Multiplicity 3.5 3.7 2.8


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-5.780 0.0510 0.0610 0.0320 0.995 99.4 3.7
5.780-4.590 0.0520 0.0600 0.0320 0.995 99.4 3.7
4.590-4.010 0.0490 0.0580 0.0310 0.996 99.0 3.6
4.010-3.640 0.0530 0.0630 0.0340 0.995 98.6 3.6
3.640-3.380 0.0650 0.0770 0.0420 0.993 98.9 3.6
3.380-3.180 0.0750 0.0900 0.0480 0.993 99.1 3.6
3.180-3.020 0.0930 0.1100 0.0590 0.991 98.9 3.6
3.020-2.890 0.1140 0.1350 0.0720 0.991 99.3 3.6
2.890-2.780 0.1300 0.1540 0.0810 0.987 99.4 3.6
2.780-2.680 0.1480 0.1740 0.0920 0.986 99.8 3.6
2.680-2.600 0.1700 0.2000 0.1050 0.985 99.8 3.6
2.600-2.530 0.1990 0.2340 0.1230 0.976 99.7 3.6
2.530-2.460 0.2250 0.2650 0.1390 0.972 99.8 3.6
2.460-2.400 0.2520 0.2980 0.1570 0.980 99.8 3.6
2.400-2.340 0.2820 0.3330 0.1760 0.964 100.0 3.5
2.340-2.290 0.3180 0.3780 0.2020 0.963 99.9 3.4
2.290-2.250 0.3370 0.4030 0.2190 0.937 99.7 3.3
2.250-2.210 0.3320 0.3990 0.2190 0.939 99.0 3.1
2.210-2.170 0.3330 0.4040 0.2250 0.945 96.0 2.8
2.170-2.130 0.3680 0.4480 0.2520 0.920 90.9 2.7