Data quality metrics extracted from 5x1h.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": "9a59512680b34c3adfce1dec3063aba2",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 155.357,
    "b": 155.357,
    "c": 527.711,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.28280],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.000],
    "number_observations": 777894,
    "number_observations_unique": 109241,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.104
      },
      {
        "type": "R(meas)",
        "value": 0.107
      },
      {
        "type": "R(pim)",
        "value": 0.023
      },
      {
        "type": "I/SigI",
        "value": 14.500
      },
      {
        "type": "Completeness",
        "value": 85.400
      },
      {
        "type": "Redundancy",
        "value": 12.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.050,3.000],
      "number_observations_unique": 2275,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "R(meas)",
          "value": 0.406
        },
        {
          "type": "R(pim)",
          "value": 0.249
        },
        {
          "type": "Completeness",
          "value": 60.900
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.005
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.050],
      "number_observations_unique": 2366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "R(meas)",
          "value": 0.393
        },
        {
          "type": "R(pim)",
          "value": 0.237
        },
        {
          "type": "Completeness",
          "value": 63.500
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.041
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.110],
      "number_observations_unique": 2502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "R(meas)",
          "value": 0.366
        },
        {
          "type": "R(pim)",
          "value": 0.207
        },
        {
          "type": "Completeness",
          "value": 67.100
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.001
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.170],
      "number_observations_unique": 2592,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "R(meas)",
          "value": 0.365
        },
        {
          "type": "R(pim)",
          "value": 0.196
        },
        {
          "type": "Completeness",
          "value": 69.100
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.144
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.230],
      "number_observations_unique": 2724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "R(meas)",
          "value": 0.342
        },
        {
          "type": "R(pim)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 73.500
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.300],
      "number_observations_unique": 2803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "R(meas)",
          "value": 0.316
        },
        {
          "type": "R(pim)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 74.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.551
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.380],
      "number_observations_unique": 2964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "R(meas)",
          "value": 0.301
        },
        {
          "type": "R(pim)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 79.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.390
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.460],
      "number_observations_unique": 3065,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "R(meas)",
          "value": 0.265
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 81.600
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.854
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.560],
      "number_observations_unique": 3259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.255
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 86.500
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.932
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.660],
      "number_observations_unique": 3368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 89.400
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.780],
      "number_observations_unique": 3405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "R(meas)",
          "value": 0.215
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 9.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.910],
      "number_observations_unique": 3519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "R(meas)",
          "value": 0.191
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 11.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.260,4.070],
      "number_observations_unique": 3582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 14.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.260],
      "number_observations_unique": 3651,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 16.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.760,4.480],
      "number_observations_unique": 3687,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 18.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.760],
      "number_observations_unique": 3718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 19.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.640,5.130],
      "number_observations_unique": 3734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 18.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.460,5.640],
      "number_observations_unique": 3772,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 19.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [8.130,6.460],
      "number_observations_unique": 3895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 22.300
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.130],
      "number_observations_unique": 4175,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 27.100
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.110
High resolution limit [Å] 3.000 8.130 3.050
R(merge) 0.1040 0.0710 0.3100
R(meas) 0.1070 0.0720 0.3930
R(pim) 0.0230 0.0130 0.2370
CC(1/2) - - 0.041
Completeness [%] 85.4 98.2 63.5
Multiplicity 12.0 27.1 1.9


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.130 0.0710 0.0720 0.0130 - 98.2 27.1
8.130-6.460 0.0990 0.1010 0.0190 - 98.2 22.3
6.460-5.640 0.1350 0.1380 0.0280 0.999 96.5 19.0
5.640-5.130 0.1420 0.1450 0.0300 0.998 96.9 18.1
5.130-4.760 0.1350 0.1380 0.0280 0.996 96.6 19.4
4.760-4.480 0.1430 0.1460 0.0300 0.995 97.2 18.5
4.480-4.260 0.1540 0.1580 0.0340 0.996 95.9 16.8
4.260-4.070 0.1700 0.1750 0.0400 0.994 94.9 14.1
4.070-3.910 0.1840 0.1910 0.0480 0.992 92.8 11.4
3.910-3.780 0.2060 0.2150 0.0590 0.984 90.8 9.7
3.780-3.660 0.2210 0.2330 0.0680 0.968 89.4 8.4
3.660-3.560 0.2370 0.2550 0.0850 0.932 86.5 6.5
3.560-3.460 0.2430 0.2650 0.0980 0.854 81.6 5.0
3.460-3.380 0.2650 0.3010 0.1330 0.390 79.7 3.8
3.380-3.300 0.2740 0.3160 0.1480 0.551 74.9 3.2
3.300-3.230 0.2890 0.3420 0.1750 0.923 73.5 2.7
3.230-3.170 0.3020 0.3650 0.1960 0.144 69.1 2.4
3.170-3.110 0.2970 0.3660 0.2070 0.001 67.1 2.1
3.110-3.050 0.3100 0.3930 0.2370 0.041 63.5 1.9
3.050-3.000 0.3170 0.4060 0.2490 0.005 60.9 1.8